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:.8444,-.3982,.5979;2.0397,.3146,.5905;1.0257,-1.6937,.1611;.2495,-.362,1.8493;-.1054,.3241,-.3693;.3337,.661,-1.2252;-.9509,-.2278,-.6059;1.9287,.6181,-2.4462;-4.641,.3144,.6467;-1.6735,1.9943,1.4138;-2.1607,-1.0109,-.8782;-2.8803,-.745,-.2433;3.31,-.2533,-1.9275;3.1285,-1.1947,-1.9965;-1.9829,-1.9412,-.72;3.2508,-.0701,-.9801;-3.8699,-.1851,.9192;-3.3024,.427,1.4375;1.0688,1.1001,-2.4975;1.2874,2.0346,-2.5008;-2.0347,1.4241,2.0956;-1.3065,.8223,2.2948; 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 667.6794667560 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 2.078e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.8444,-.3982,.5979;2.0397,.3146,.5905;1.0257,-1.6937,.1611;.2495,-.362,1.8493;-.1054,.3241,-.3693;.3337,.661,-1.2252;-.9509,-.2278,-.6059;1.9287,.6181,-2.4462;-4.641,.3144,.6467;-1.6735,1.9943,1.4138;-2.1607,-1.0109,-.8782;-2.8803,-.745,-.2433;3.31,-.2533,-1.9275;3.1285,-1.1947,-1.9965;-1.9829,-1.9412,-.72;3.2508,-.0701,-.9801;-3.8699,-.1851,.9192;-3.3024,.427,1.4375;1.0688,1.1001,-2.4975;1.2874,2.0346,-2.5008;-2.0347,1.4241,2.0956;-1.3065,.8223,2.2948; -781.68704892 667.67946676 -1449.36651568 -2414.12922548 964.76270980 -1558.69565291 777.00860399 2.00602110 45.999938972615 45.999938972615 91.999877945230 -49.230240416068 -4.184877156358 -53.415117572425 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 -681.7272 -681.6435 -681.4526 -531.4616 -531.0112 -530.9722 -530.8723 -530.7698 -530.5992 -192.3092 -35.6666 -34.4304 -34.2941 -31.7674 -31.1852 -30.9828 -30.7887 -30.6417 -30.3235 -17.7766 -17.7012 -16.9435 -16.9258 -16.6895 -16.6057 -16.4877 -15.9194 -15.2595 -15.0722 -13.8459 -13.5117 -13.2074 -12.9448 -12.7393 -12.6350 -12.5074 -12.0576 -12.0470 -11.8281 -11.4680 -11.2956 -10.9412 -10.7114 -10.6053 -10.5835 -10.3546 2.6103 2.9794 3.7812 3.9324 4.1729 5.6627 5.9410 6.6297 7.5268 7.7740 7.8098 8.3720 8.7341 9.0152 9.8613 10.4388 11.1320 13.3461 13.8242 15.0473 21.4772 22.1250 22.5534 22.6361 23.3690 23.4546 23.8099 24.6273 24.7262 25.2343 25.8240 26.0145 26.5112 26.9852 27.1766 28.1305 28.1518 28.5519 29.4612 30.0296 30.1771 30.7320 30.9395 31.3830 31.6452 31.7623 32.0703 32.6575 32.8566 33.1374 33.4192 33.5333 33.6925 34.1625 34.3988 35.0949 35.1581 35.7160 36.0530 36.6355 36.8721 37.5541 37.6810 39.3400 40.0637 41.2967 42.0160 45.3353 45.5991 45.8380 46.4707 47.3757 47.3984 47.6362 47.7587 47.7885 47.9496 48.1205 48.2122 48.3236 48.3981 48.4210 48.5510 48.7513 48.9350 48.9416 49.1613 49.5501 50.0153 51.6220 51.6875 52.4991 53.1102 53.3063 54.0690 54.8422 56.5436 59.2043 65.3927 65.6553 66.6341 67.5909 68.0682 68.5188 68.8887 69.6981 70.1180 72.4631 72.7979 73.7568 73.9006 75.3145 76.3882 79.6101 81.8471 88.7001 88.9376 89.2956 270.1014 687.4770 688.2329 691.3523 693.3866 695.0018 698.2098 890.6711 891.4290 899.7843 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 0.728788 -0.390064 -0.374869 -0.376121 -0.830431 0.508771 0.517305 0.466055 0.427302 0.431285 -0.875789 0.472813 -0.838788 0.440863 0.443934 0.463126 -0.868561 0.461637 -0.861884 0.434370 -0.845634 0.465894 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 4.2712 9.3901 9.3749 9.3761 8.8304 0.4912 0.4827 0.5339 0.5727 0.5687 8.8758 0.5272 8.8388 0.5591 0.5561 0.5369 8.8686 0.5384 8.8619 0.5656 8.8456 0.5341 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 0.7288 -0.3901 -0.3749 -0.3761 -0.8304 0.5088 0.5173 0.4661 0.4273 0.4313 -0.8758 0.4728 -0.8388 0.4409 0.4439 0.4631 -0.8686 0.4616 -0.8619 0.4344 -0.8456 0.4659 3.6268 1.0217 1.0358 1.0402 1.8009 0.7668 0.7532 0.8068 0.7989 0.7981 1.6852 0.8029 1.7155 0.7885 0.7860 0.7916 1.6707 0.8094 1.6962 0.7927 1.6988 0.7905 3.6268 1.0217 1.0358 1.0402 1.8009 0.7668 0.7532 0.8068 0.7989 0.7981 1.6852 0.8029 1.7155 0.7885 0.7860 0.7916 1.6707 0.8094 1.6962 0.7927 1.6988 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9173 0.9936 0.9382 0.6881 0.5394 0.5093 0.2211 0.2371 0.1613 0.6445 0.7974 0.7916 0.6158 0.7821 0.1847 0.7868 0.7249 0.6586 0.1497 0.7915 0.7224 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008080447 -781.619973906835 -10.35657 9.62298 -0.73359 5.00675 -4.25434 0.75241 -7.89448 6.82151 -1.07298 1.50185 3.81739 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:.8436,-.3988,.5981;2.0379,.315,.5921;1.0267,-1.694,.16;.2475,-.3654,1.8491;-.1055,.3234,-.3693;.3335,.6614,-1.2248;-.9518,-.2274,-.6064;1.9294,.6203,-2.4452;-4.6393,.3146,.6477;-1.6733,1.9961,1.4142;-2.1605,-1.0114,-.8792;-2.8802,-.7451,-.2444;3.3101,-.2528,-1.925;3.1321,-1.1942,-1.9974;-1.9814,-1.9415,-.7191;3.2442,-.073,-.9782;-3.8678,-.185,.919;-3.3,.428,1.4363;1.0681,1.0998,-2.4975;1.2845,2.0349,-2.5047;-2.0341,1.4246,2.0959;-1.305,.8233,2.2951; 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 667.7357504801 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 2.078e-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:.8436,-.3988,.5981;2.0379,.315,.5921;1.0267,-1.694,.16;.2475,-.3654,1.8491;-.1055,.3234,-.3693;.3335,.6614,-1.2248;-.9518,-.2274,-.6064;1.9294,.6203,-2.4452;-4.6393,.3146,.6477;-1.6733,1.9961,1.4142;-2.1605,-1.0114,-.8792;-2.8802,-.7451,-.2444;3.3101,-.2528,-1.925;3.1321,-1.1942,-1.9974;-1.9814,-1.9415,-.7191;3.2442,-.073,-.9782;-3.8678,-.185,.919;-3.3,.428,1.4363;1.0681,1.0998,-2.4975;1.2845,2.0349,-2.5047;-2.0341,1.4246,2.0959;-1.305,.8233,2.2951; -781.68708983 667.73575048 -1449.42284031 -2414.24190314 964.81906284 -1558.69532939 777.00823956 2.00602162 45.999943280507 45.999943280507 91.999886561014 -49.230128837093 -4.184886340576 -53.415015177669 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 -681.7309 -681.6446 -681.4492 -531.4609 -531.0176 -530.9664 -530.8736 -530.7763 -530.5995 -192.3090 -35.6676 -34.4343 -34.2903 -31.7673 -31.1867 -30.9827 -30.7885 -30.6430 -30.3218 -17.7770 -17.7038 -16.9457 -16.9239 -16.6880 -16.6034 -16.4864 -15.9197 -15.2586 -15.0738 -13.8465 -13.5135 -13.2081 -12.9438 -12.7410 -12.6347 -12.5085 -12.0580 -12.0485 -11.8298 -11.4678 -11.2940 -10.9422 -10.7107 -10.6054 -10.5849 -10.3559 2.6094 2.9800 3.7766 3.9322 4.1720 5.6665 5.9429 6.6326 7.5278 7.7703 7.8095 8.3740 8.7426 9.0162 9.8599 10.4432 11.1318 13.3437 13.8302 15.0494 21.4747 22.1304 22.5493 22.6366 23.3696 23.4500 23.8114 24.6249 24.7281 25.2296 25.8240 26.0147 26.5136 26.9854 27.1738 28.1313 28.1549 28.5479 29.4595 30.0309 30.1755 30.7341 30.9423 31.3964 31.6437 31.7590 32.0707 32.6540 32.8556 33.1365 33.4185 33.5339 33.6857 34.1558 34.4029 35.0974 35.1542 35.7150 36.0568 36.6324 36.8662 37.5521 37.6816 39.3428 40.0686 41.3016 42.0180 45.3378 45.6056 45.8357 46.4751 47.3772 47.3973 47.6344 47.7588 47.7886 47.9483 48.1177 48.2114 48.3209 48.3997 48.4218 48.5534 48.7698 48.9370 48.9389 49.1583 49.5503 50.0084 51.6241 51.6883 52.4987 53.1116 53.3098 54.0663 54.8440 56.5450 59.2145 65.4143 65.6667 66.6353 67.5954 68.0706 68.5211 68.8836 69.6914 70.1145 72.4926 72.7715 73.7542 73.8848 75.3208 76.3909 79.6129 81.8567 88.6987 88.9497 89.2889 270.1038 687.4815 688.2407 691.3588 693.3906 695.0034 698.2064 890.6719 891.4318 899.7855 -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 0.728884 -0.389772 -0.375227 -0.376132 -0.830339 0.508788 0.517240 0.466016 0.427240 0.431261 -0.875741 0.472843 -0.839019 0.440722 0.443984 0.463269 -0.868583 0.461602 -0.861884 0.434395 -0.845553 0.466004 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 4.2711 9.3898 9.3752 9.3761 8.8303 0.4912 0.4828 0.5340 0.5728 0.5687 8.8757 0.5272 8.8390 0.5593 0.5560 0.5367 8.8686 0.5384 8.8619 0.5656 8.8456 0.5340 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 0.7289 -0.3898 -0.3752 -0.3761 -0.8303 0.5088 0.5172 0.4660 0.4272 0.4313 -0.8757 0.4728 -0.8390 0.4407 0.4440 0.4633 -0.8686 0.4616 -0.8619 0.4344 -0.8456 0.4660 3.6267 1.0221 1.0353 1.0402 1.8010 0.7668 0.7532 0.8069 0.7989 0.7981 1.6854 0.8029 1.7152 0.7886 0.7860 0.7916 1.6706 0.8095 1.6962 0.7927 1.6989 0.7904 3.6267 1.0221 1.0353 1.0402 1.8010 0.7668 0.7532 0.8069 0.7989 0.7981 1.6854 0.8029 1.7152 0.7886 0.7860 0.7916 1.6706 0.8095 1.6962 0.7927 1.6989 0.7904 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9173 0.9932 0.9382 0.6883 0.5394 0.5091 0.2211 0.2373 0.1613 0.6446 0.7975 0.7917 0.6157 0.7821 0.1847 0.7870 0.7244 0.6584 0.1499 0.7914 0.7222 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008081418 -781.619997335424 -10.35117 9.61495 -0.73623 5.01789 -4.25914 0.75875 -7.89795 6.82250 -1.07544 1.50808 3.83323 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:.8412,-.4007,.5976;2.0335,.3153,.5948;1.0281,-1.6954,.1567;.2428,-.3734,1.8477;-.1067,.3214,-.3696;.3319,.6611,-1.2249;-.9534,-.2288,-.6079;1.9265,.6212,-2.4459;-4.6334,.3176,.6504;-1.6715,2.0007,1.415;-2.1605,-1.0126,-.8821;-2.8791,-.7469,-.2456;3.3081,-.2486,-1.9167;3.1408,-1.191,-1.9984;-1.9775,-1.9419,-.7195;3.2315,-.078,-.9694;-3.8619,-.1838,.9185;-3.2927,.4283,1.4361;1.0649,1.1001,-2.4979;1.2807,2.0354,-2.5129;-2.0319,1.4273,2.0959;-1.3023,.8254,2.294; 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 667.9709041470 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 2.075e-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 0.016 sec Total time needed 0.039 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:.8412,-.4007,.5976;2.0335,.3153,.5948;1.0281,-1.6954,.1567;.2428,-.3734,1.8477;-.1067,.3214,-.3696;.3319,.6611,-1.2249;-.9534,-.2288,-.6079;1.9265,.6212,-2.4459;-4.6334,.3176,.6504;-1.6715,2.0007,1.415;-2.1605,-1.0126,-.8821;-2.8791,-.7469,-.2456;3.3081,-.2486,-1.9167;3.1408,-1.191,-1.9984;-1.9775,-1.9419,-.7195;3.2315,-.078,-.9694;-3.8619,-.1838,.9185;-3.2927,.4283,1.4361;1.0649,1.1001,-2.4979;1.2807,2.0354,-2.5129;-2.0319,1.4273,2.0959;-1.3023,.8254,2.294; -781.68718756 667.97090415 -1449.65809171 -2414.71394400 965.05585229 -1558.69392425 777.00673669 2.00602369 45.999950430459 45.999950430459 91.999900860917 -49.229980599538 -4.184955950075 -53.414936549613 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 -681.7394 -681.6470 -681.4406 -531.4593 -531.0187 -530.9553 -530.8746 -530.7828 -530.5975 -192.3081 -35.6696 -34.4423 -34.2817 -31.7676 -31.1829 -30.9812 -30.7872 -30.6412 -30.3181 -17.7785 -17.7082 -16.9449 -16.9216 -16.6831 -16.6030 -16.4820 -15.9202 -15.2560 -15.0765 -13.8461 -13.5164 -13.2089 -12.9421 -12.7445 -12.6305 -12.5073 -12.0573 -12.0501 -11.8318 -11.4671 -11.2905 -10.9426 -10.7076 -10.6054 -10.5819 -10.3555 2.6103 2.9833 3.7703 3.9333 4.1726 5.6734 5.9514 6.6412 7.5314 7.7672 7.8076 8.3807 8.7593 9.0218 9.8618 10.4563 11.1362 13.3378 13.8415 15.0528 21.4695 22.1379 22.5446 22.6366 23.3718 23.4428 23.8148 24.6152 24.7299 25.2249 25.8234 26.0115 26.5160 26.9870 27.1686 28.1334 28.1581 28.5415 29.4608 30.0325 30.1755 30.7402 30.9510 31.4218 31.6451 31.7599 32.0749 32.6520 32.8577 33.1339 33.4181 33.5411 33.6754 34.1434 34.4155 35.1035 35.1434 35.7136 36.0625 36.6306 36.8581 37.5530 37.6847 39.3488 40.0771 41.3103 42.0244 45.3406 45.6187 45.8293 46.4848 47.3865 47.3950 47.6393 47.7561 47.7897 47.9491 48.1233 48.2076 48.3180 48.4054 48.4271 48.5575 48.8014 48.9341 48.9462 49.1543 49.5539 50.0036 51.6285 51.6917 52.4958 53.1142 53.3157 54.0655 54.8570 56.5546 59.2441 65.4469 65.7044 66.6440 67.5942 68.0582 68.5202 68.8821 69.6806 70.1138 72.5342 72.7488 73.7467 73.8663 75.3327 76.4089 79.6331 81.8853 88.6921 88.9741 89.2774 270.1112 687.4974 688.2610 691.3754 693.3862 695.0121 698.2114 890.6732 891.4385 899.7877 -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 0.728874 -0.389226 -0.376041 -0.376200 -0.830010 0.508950 0.517115 0.466076 0.427225 0.431305 -0.875506 0.473031 -0.839794 0.440325 0.443981 0.463782 -0.868787 0.461592 -0.861996 0.434552 -0.845361 0.466115 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 4.2711 9.3892 9.3760 9.3762 8.8300 0.4910 0.4829 0.5339 0.5728 0.5687 8.8755 0.5270 8.8398 0.5597 0.5560 0.5362 8.8688 0.5384 8.8620 0.5654 8.8454 0.5339 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 0.7289 -0.3892 -0.3760 -0.3762 -0.8300 0.5090 0.5171 0.4661 0.4272 0.4313 -0.8755 0.4730 -0.8398 0.4403 0.4440 0.4638 -0.8688 0.4616 -0.8620 0.4346 -0.8454 0.4661 3.6268 1.0231 1.0341 1.0402 1.8013 0.7666 0.7533 0.8068 0.7989 0.7981 1.6859 0.8026 1.7142 0.7889 0.7860 0.7915 1.6704 0.8095 1.6960 0.7926 1.6993 0.7903 3.6268 1.0231 1.0341 1.0402 1.8013 0.7666 0.7533 0.8068 0.7989 0.7981 1.6859 0.8026 1.7142 0.7889 0.7860 0.7915 1.6704 0.8095 1.6960 0.7926 1.6993 0.7903 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9170 0.9921 0.9381 0.6894 0.5393 0.5085 0.2209 0.2381 0.1609 0.6449 0.7975 0.7917 0.6154 0.7820 0.1848 0.7874 0.7230 0.6579 0.1504 0.7913 0.7220 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008085916 -781.620017217795 -10.32775 9.59326 -0.73449 5.03765 -4.27441 0.76324 -7.89836 6.81863 -1.07973 1.51256 3.84462 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:.8385,-.4028,.5962;2.0307,.3133,.5968;1.0264,-1.697,.1534;.2386,-.3786,1.8458;-.1081,.3206,-.3704;.3308,.6615,-1.2251;-.955,-.2292,-.6098;1.9261,.6233,-2.4432;-4.6293,.317,.6524;-1.6693,2.0035,1.4164;-2.1602,-1.0141,-.8841;-2.8783,-.7467,-.2473;3.3073,-.2458,-1.9108;3.1472,-1.1892,-1.9968;-1.9762,-1.9426,-.7188;3.2225,-.0776,-.9632;-3.8566,-.1832,.9194;-3.287,.4311,1.4342;1.0629,1.0987,-2.4991;1.275,2.0346,-2.5191;-2.0285,1.4289,2.0965;-1.2988,.827,2.2926; 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 668.1985468990 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 2.073e-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:.8385,-.4028,.5962;2.0307,.3133,.5968;1.0264,-1.697,.1534;.2386,-.3786,1.8458;-.1081,.3206,-.3704;.3308,.6615,-1.2251;-.955,-.2292,-.6098;1.9261,.6233,-2.4432;-4.6293,.317,.6524;-1.6693,2.0035,1.4164;-2.1602,-1.0141,-.8841;-2.8783,-.7467,-.2473;3.3073,-.2458,-1.9108;3.1472,-1.1892,-1.9968;-1.9762,-1.9426,-.7188;3.2225,-.0776,-.9632;-3.8566,-.1832,.9194;-3.287,.4311,1.4342;1.0629,1.0987,-2.4991;1.275,2.0346,-2.5191;-2.0285,1.4289,2.0965;-1.2988,.827,2.2926; -781.68727668 668.19854690 -1449.88582358 -2415.16557736 965.27975378 -1558.69511635 777.00783968 2.00602238 45.999954008376 45.999954008376 91.999908016752 -49.230131195207 -4.185040630269 -53.415171825476 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 -681.7462 -681.6491 -681.4395 -531.4609 -531.0200 -530.9499 -530.8751 -530.7826 -530.5992 -192.3100 -35.6727 -34.4472 -34.2806 -31.7707 -31.1801 -30.9820 -30.7881 -30.6410 -30.3195 -17.7822 -17.7122 -16.9494 -16.9228 -16.6788 -16.6060 -16.4849 -15.9223 -15.2566 -15.0793 -13.8473 -13.5164 -13.2101 -12.9424 -12.7488 -12.6294 -12.5046 -12.0588 -12.0530 -11.8337 -11.4687 -11.2915 -10.9425 -10.7062 -10.6051 -10.5818 -10.3587 2.6120 2.9861 3.7706 3.9340 4.1733 5.6791 5.9609 6.6470 7.5331 7.7694 7.8110 8.3872 8.7655 9.0260 9.8611 10.4602 11.1401 13.3329 13.8415 15.0509 21.4678 22.1501 22.5376 22.6375 23.3766 23.4387 23.8176 24.6144 24.7270 25.2214 25.8222 26.0120 26.5113 26.9848 27.1625 28.1363 28.1635 28.5392 29.4638 30.0304 30.1786 30.7431 30.9604 31.4393 31.6445 31.7644 32.0771 32.6472 32.8554 33.1317 33.4187 33.5481 33.6700 34.1393 34.4233 35.1047 35.1388 35.7115 36.0680 36.6270 36.8531 37.5486 37.6876 39.3602 40.0797 41.3198 42.0262 45.3398 45.6223 45.8288 46.4871 47.3905 47.3994 47.6376 47.7541 47.7875 47.9500 48.1239 48.2051 48.3186 48.4054 48.4302 48.5603 48.8195 48.9327 48.9539 49.1534 49.5553 50.0042 51.6323 51.6857 52.4937 53.1182 53.3224 54.0684 54.8610 56.5567 59.2610 65.4735 65.7393 66.6494 67.5970 68.0719 68.5321 68.8879 69.6753 70.1093 72.5452 72.7576 73.7547 73.8763 75.3448 76.4125 79.6384 81.9020 88.6903 88.9763 89.2755 270.1135 687.5091 688.2778 691.3954 693.4073 695.0193 698.2135 890.6695 891.4395 899.7846 -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 0.728941 -0.389136 -0.376200 -0.376215 -0.829844 0.508882 0.517141 0.466082 0.427156 0.431232 -0.875419 0.473040 -0.840376 0.440246 0.444143 0.464059 -0.868806 0.461544 -0.862014 0.434536 -0.845271 0.466280 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 4.2711 9.3891 9.3762 9.3762 8.8298 0.4911 0.4829 0.5339 0.5728 0.5688 8.8754 0.5270 8.8404 0.5598 0.5559 0.5359 8.8688 0.5385 8.8620 0.5655 8.8453 0.5337 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 0.7289 -0.3891 -0.3762 -0.3762 -0.8298 0.5089 0.5171 0.4661 0.4272 0.4312 -0.8754 0.4730 -0.8404 0.4402 0.4441 0.4641 -0.8688 0.4615 -0.8620 0.4345 -0.8453 0.4663 3.6266 1.0234 1.0339 1.0402 1.8014 0.7667 0.7532 0.8068 0.7989 0.7981 1.6862 0.8026 1.7135 0.7890 0.7859 0.7915 1.6703 0.8096 1.6960 0.7926 1.6996 0.7902 3.6266 1.0234 1.0339 1.0402 1.8014 0.7667 0.7532 0.8068 0.7989 0.7981 1.6862 0.8026 1.7135 0.7890 0.7859 0.7915 1.6703 0.8096 1.6960 0.7926 1.6996 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 0.9163 0.9919 0.9379 0.6901 0.5392 0.5080 0.2210 0.2386 0.1610 0.6448 0.7976 0.7917 0.6152 0.7819 0.1850 0.7875 0.7219 0.6576 0.1509 0.7913 0.7217 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008090832 -781.620025982701 -10.30668 9.56907 -0.73761 5.06361 -4.29225 0.77135 -7.89256 6.81033 -1.08223 1.51996 3.86343 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:.8366,-.4042,.5949;2.0301,.3107,.5958;1.0229,-1.6982,.1521;.2374,-.3789,1.8448;-.1093,.3205,-.3712;.3297,.6607,-1.226;-.956,-.2301,-.6108;1.9258,.6226,-2.4429;-4.6275,.3179,.6528;-1.6668,2.0045,1.4166;-2.1605,-1.0148,-.8845;-2.8774,-.7478,-.2463;3.3073,-.2433,-1.908;3.148,-1.1868,-1.9935;-1.9766,-1.9433,-.7207;3.2223,-.0736,-.9606;-3.8549,-.1824,.9198;-3.2851,.4309,1.4354;1.0626,1.0976,-2.4998;1.2739,2.0336,-2.5196;-2.0263,1.4297,2.096;-1.2971,.8273,2.2917; 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 668.3359306093 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 2.071e-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 0.009 sec Total time needed 0.020 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:.8366,-.4042,.5949;2.0301,.3107,.5958;1.0229,-1.6982,.1521;.2374,-.3789,1.8448;-.1093,.3205,-.3712;.3297,.6607,-1.226;-.956,-.2301,-.6108;1.9258,.6226,-2.4429;-4.6275,.3179,.6528;-1.6668,2.0045,1.4166;-2.1605,-1.0148,-.8845;-2.8774,-.7478,-.2463;3.3073,-.2433,-1.908;3.148,-1.1868,-1.9935;-1.9766,-1.9433,-.7207;3.2223,-.0736,-.9606;-3.8549,-.1824,.9198;-3.2851,.4309,1.4354;1.0626,1.0976,-2.4998;1.2739,2.0336,-2.5196;-2.0263,1.4297,2.096;-1.2971,.8273,2.2917; -781.68736826 668.33593061 -1450.02329887 -2415.43935659 965.41605772 -1558.69823740 777.01086913 2.00601858 45.999952558244 45.999952558244 91.999905116488 -49.230364935595 -4.185107023337 -53.415471958932 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 -681.7490 -681.6506 -681.4445 -531.4585 -531.0183 -530.9438 -530.8788 -530.7854 -530.5997 -192.3116 -35.6744 -34.4473 -34.2855 -31.7710 -31.1797 -30.9823 -30.7893 -30.6403 -30.3207 -17.7822 -17.7114 -16.9507 -16.9255 -16.6808 -16.6100 -16.4868 -15.9234 -15.2587 -15.0804 -13.8486 -13.5156 -13.2118 -12.9441 -12.7504 -12.6298 -12.5031 -12.0597 -12.0533 -11.8330 -11.4710 -11.2933 -10.9421 -10.7059 -10.6065 -10.5801 -10.3582 2.6148 2.9892 3.7728 3.9373 4.1751 5.6843 5.9672 6.6481 7.5337 7.7736 7.8140 8.3928 8.7598 9.0284 9.8639 10.4592 11.1419 13.3325 13.8341 15.0468 21.4677 22.1505 22.5403 22.6351 23.3803 23.4416 23.8164 24.6112 24.7232 25.2225 25.8212 26.0139 26.5095 26.9818 27.1616 28.1376 28.1630 28.5403 29.4677 30.0285 30.1807 30.7471 30.9612 31.4431 31.6421 31.7706 32.0786 32.6485 32.8561 33.1324 33.4213 33.5536 33.6728 34.1438 34.4274 35.1021 35.1393 35.7108 36.0681 36.6267 36.8559 37.5485 37.6872 39.3664 40.0822 41.3256 42.0235 45.3364 45.6169 45.8315 46.4843 47.3914 47.3998 47.6377 47.7525 47.7868 47.9514 48.1276 48.2045 48.3225 48.4062 48.4331 48.5611 48.8193 48.9350 48.9540 49.1550 49.5562 50.0095 51.6341 51.6805 52.4921 53.1217 53.3233 54.0738 54.8567 56.5531 59.2617 65.4811 65.7517 66.6514 67.5957 68.0753 68.5363 68.8933 69.6773 70.1123 72.5604 72.7783 73.7632 73.8841 75.3469 76.4176 79.6410 81.9047 88.6933 88.9651 89.2802 270.1140 687.5132 688.2852 691.3976 693.4100 695.0203 698.2208 890.6645 891.4352 899.7801 -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 0.728909 -0.389384 -0.375913 -0.376187 -0.829814 0.508836 0.517185 0.466093 0.427208 0.431274 -0.875422 0.473128 -0.840413 0.440253 0.444152 0.464032 -0.868848 0.461610 -0.862080 0.434520 -0.845433 0.466295 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 4.2711 9.3894 9.3759 9.3762 8.8298 0.4912 0.4828 0.5339 0.5728 0.5687 8.8754 0.5269 8.8404 0.5597 0.5558 0.5360 8.8688 0.5384 8.8621 0.5655 8.8454 0.5337 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 0.7289 -0.3894 -0.3759 -0.3762 -0.8298 0.5088 0.5172 0.4661 0.4272 0.4313 -0.8754 0.4731 -0.8404 0.4403 0.4442 0.4640 -0.8688 0.4616 -0.8621 0.4345 -0.8454 0.4663 3.6266 1.0232 1.0343 1.0403 1.8015 0.7668 0.7531 0.8068 0.7989 0.7980 1.6862 0.8025 1.7135 0.7890 0.7859 0.7916 1.6703 0.8095 1.6959 0.7927 1.6994 0.7902 3.6266 1.0232 1.0343 1.0403 1.8015 0.7668 0.7531 0.8068 0.7989 0.7980 1.6862 0.8025 1.7135 0.7890 0.7859 0.7916 1.6703 0.8095 1.6959 0.7927 1.6994 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 0.9157 0.9923 0.9378 0.6903 0.5393 0.5078 0.2210 0.2387 0.1611 0.6447 0.7975 0.7917 0.6151 0.7818 0.1850 0.7875 0.7217 0.6576 0.1508 0.7913 0.7215 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008093747 -781.620066363391 -10.29162 9.55476 -0.73685 5.07378 -4.30373 0.77004 -7.88207 6.80244 -1.07963 1.51708 3.85611 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:.8343,-.4063,.5937;2.0277,.3096,.5959;1.0216,-1.6995,.15;.2348,-.3818,1.8435;-.1113,.3193,-.3722;.328,.6596,-1.2267;-.9573,-.2326,-.6127;1.9254,.6214,-2.4431;-4.6258,.3174,.6543;-1.6639,2.0057,1.4162;-2.1612,-1.0163,-.8855;-2.8778,-.7467,-.248;3.3078,-.2389,-1.9037;3.1491,-1.1822,-1.992;-1.978,-1.9446,-.7192;3.2211,-.0714,-.9559;-3.852,-.1814,.9207;-3.2819,.4329,1.4347;1.062,1.0965,-2.5001;1.2729,2.0325,-2.5207;-2.0228,1.4312,2.0962;-1.2938,.8282,2.291; 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 668.4784615236 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 2.069e-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 0.009 sec Total time needed 0.020 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:.8343,-.4063,.5937;2.0277,.3096,.5959;1.0216,-1.6995,.15;.2348,-.3818,1.8435;-.1113,.3193,-.3722;.328,.6596,-1.2267;-.9573,-.2326,-.6127;1.9254,.6214,-2.4431;-4.6258,.3174,.6543;-1.6639,2.0057,1.4162;-2.1612,-1.0163,-.8855;-2.8778,-.7467,-.248;3.3078,-.2389,-1.9037;3.1491,-1.1822,-1.992;-1.978,-1.9446,-.7192;3.2211,-.0714,-.9559;-3.852,-.1814,.9207;-3.2819,.4329,1.4347;1.062,1.0965,-2.5001;1.2729,2.0325,-2.5207;-2.0228,1.4312,2.0962;-1.2938,.8282,2.291; -781.68738299 668.47846152 -1450.16584452 -2415.72388424 965.55803972 -1558.69734084 777.00995784 2.00601978 45.999952460389 45.999952460389 91.999904920779 -49.230441396179 -4.185160273824 -53.415601670003 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 -681.7465 -681.6524 -681.4476 -531.4595 -531.0131 -530.9420 -530.8797 -530.7782 -530.6002 -192.3130 -35.6751 -34.4458 -34.2903 -31.7709 -31.1777 -30.9809 -30.7868 -30.6370 -30.3214 -17.7822 -17.7107 -16.9464 -16.9276 -16.6820 -16.6105 -16.4881 -15.9234 -15.2602 -15.0799 -13.8493 -13.5142 -13.2123 -12.9435 -12.7514 -12.6291 -12.5018 -12.0592 -12.0528 -11.8316 -11.4730 -11.2956 -10.9412 -10.7060 -10.6037 -10.5764 -10.3589 2.6164 2.9915 3.7725 3.9402 4.1746 5.6886 5.9747 6.6498 7.5326 7.7743 7.8160 8.3969 8.7584 9.0286 9.8645 10.4605 11.1433 13.3322 13.8284 15.0444 21.4676 22.1499 22.5401 22.6365 23.3823 23.4399 23.8136 24.6124 24.7196 25.2204 25.8209 26.0122 26.5082 26.9787 27.1587 28.1376 28.1658 28.5416 29.4678 30.0274 30.1822 30.7521 30.9626 31.4446 31.6425 31.7751 32.0811 32.6433 32.8559 33.1303 33.4231 33.5589 33.6740 34.1447 34.4331 35.1056 35.1371 35.7101 36.0675 36.6267 36.8589 37.5495 37.6860 39.3783 40.0879 41.3324 42.0251 45.3349 45.6132 45.8332 46.4856 47.3921 47.4030 47.6409 47.7529 47.7850 47.9566 48.1316 48.2070 48.3265 48.4053 48.4332 48.5609 48.8180 48.9348 48.9540 49.1556 49.5585 50.0119 51.6356 51.6776 52.4890 53.1265 53.3300 54.0779 54.8517 56.5501 59.2631 65.4892 65.7627 66.6496 67.5964 68.0688 68.5355 68.8879 69.6763 70.1108 72.5729 72.7839 73.7652 73.8867 75.3490 76.4213 79.6432 81.9081 88.6959 88.9559 89.2840 270.1125 687.5201 688.2950 691.4050 693.4122 695.0204 698.2257 890.6629 891.4334 899.7793 -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 0.728892 -0.389806 -0.375499 -0.376179 -0.829837 0.508840 0.517271 0.466095 0.427238 0.431223 -0.875368 0.473152 -0.840624 0.440156 0.444279 0.464253 -0.868899 0.461626 -0.862232 0.434530 -0.845506 0.466397 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 4.2711 9.3898 9.3755 9.3762 8.8298 0.4912 0.4827 0.5339 0.5728 0.5688 8.8754 0.5268 8.8406 0.5598 0.5557 0.5357 8.8689 0.5384 8.8622 0.5655 8.8455 0.5336 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 0.7289 -0.3898 -0.3755 -0.3762 -0.8298 0.5088 0.5173 0.4661 0.4272 0.4312 -0.8754 0.4732 -0.8406 0.4402 0.4443 0.4643 -0.8689 0.4616 -0.8622 0.4345 -0.8455 0.4664 3.6266 1.0227 1.0349 1.0404 1.8015 0.7668 0.7529 0.8068 0.7989 0.7981 1.6863 0.8025 1.7134 0.7891 0.7858 0.7916 1.6702 0.8096 1.6957 0.7927 1.6994 0.7902 3.6266 1.0227 1.0349 1.0404 1.8015 0.7668 0.7529 0.8068 0.7989 0.7981 1.6863 0.8025 1.7134 0.7891 0.7858 0.7916 1.6702 0.8096 1.6957 0.7927 1.6994 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 0.9147 0.9928 0.9376 0.6906 0.5393 0.5074 0.2210 0.2389 0.1613 0.6445 0.7975 0.7917 0.6149 0.7817 0.1851 0.7875 0.7212 0.6575 0.1510 0.7913 0.7213 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008096965 -781.620027566594 -10.27591 9.53606 -0.73984 5.08747 -4.31964 0.76783 -7.87507 6.79369 -1.08138 1.51865 3.86011 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:.8322,-.4082,.5927;2.0258,.3078,.5962;1.0197,-1.7009,.1481;.2324,-.3847,1.8424;-.1127,.3181,-.3731;.3271,.6583,-1.2275;-.9589,-.2337,-.6142;1.9265,.623,-2.4411;-4.6239,.3188,.6557;-1.6613,2.0072,1.4158;-2.1622,-1.0175,-.8863;-2.8774,-.7481,-.247;3.3086,-.2359,-1.9006;3.152,-1.1795,-1.9896;-1.9782,-1.9457,-.72;3.2185,-.0689,-.9531;-3.8497,-.18,.9211;-3.2791,.434,1.4349;1.0616,1.0951,-2.5007;1.2696,2.0319,-2.5232;-2.0201,1.4329,2.0961;-1.2915,.8287,2.2897; 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 668.5748189529 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 2.068e-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:.8322,-.4082,.5927;2.0258,.3078,.5962;1.0197,-1.7009,.1481;.2324,-.3847,1.8424;-.1127,.3181,-.3731;.3271,.6583,-1.2275;-.9589,-.2337,-.6142;1.9265,.623,-2.4411;-4.6239,.3188,.6557;-1.6613,2.0072,1.4158;-2.1622,-1.0175,-.8863;-2.8774,-.7481,-.247;3.3086,-.2359,-1.9006;3.152,-1.1795,-1.9896;-1.9782,-1.9457,-.72;3.2185,-.0689,-.9531;-3.8497,-.18,.9211;-3.2791,.434,1.4349;1.0616,1.0951,-2.5007;1.2696,2.0319,-2.5232;-2.0201,1.4329,2.0961;-1.2915,.8287,2.2897; -781.68742680 668.57481895 -1450.26224576 -2415.91478451 965.65253876 -1558.69612999 777.00870318 2.00602146 45.999952687611 45.999952687611 91.999905375221 -49.230266436547 -4.185185167198 -53.415451603745 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 -681.7486 -681.6551 -681.4497 -531.4601 -531.0137 -530.9406 -530.8826 -530.7779 -530.6000 -192.3151 -35.6772 -34.4477 -34.2930 -31.7709 -31.1773 -30.9800 -30.7856 -30.6355 -30.3212 -17.7822 -17.7117 -16.9457 -16.9289 -16.6805 -16.6105 -16.4871 -15.9241 -15.2620 -15.0816 -13.8505 -13.5142 -13.2140 -12.9440 -12.7539 -12.6297 -12.5023 -12.0604 -12.0542 -11.8323 -11.4751 -11.2965 -10.9408 -10.7059 -10.6033 -10.5768 -10.3587 2.6163 2.9922 3.7705 3.9400 4.1743 5.6908 5.9783 6.6505 7.5324 7.7752 7.8180 8.4003 8.7575 9.0301 9.8646 10.4603 11.1441 13.3299 13.8244 15.0417 21.4651 22.1526 22.5403 22.6332 23.3838 23.4397 23.8126 24.6095 24.7164 25.2176 25.8197 26.0142 26.5061 26.9757 27.1571 28.1384 28.1666 28.5408 29.4669 30.0255 30.1838 30.7547 30.9641 31.4512 31.6381 31.7783 32.0825 32.6419 32.8556 33.1290 33.4240 33.5622 33.6710 34.1444 34.4356 35.1036 35.1348 35.7080 36.0697 36.6236 36.8586 37.5472 37.6856 39.3864 40.0912 41.3373 42.0249 45.3333 45.6115 45.8335 46.4862 47.3915 47.4046 47.6417 47.7514 47.7839 47.9555 48.1327 48.2078 48.3273 48.4066 48.4366 48.5612 48.8226 48.9336 48.9559 49.1557 49.5578 50.0147 51.6371 51.6754 52.4877 53.1281 53.3329 54.0784 54.8484 56.5476 59.2650 65.4960 65.7752 66.6498 67.5987 68.0751 68.5378 68.8897 69.6735 70.1094 72.5830 72.7842 73.7647 73.8867 75.3489 76.4238 79.6416 81.9111 88.6970 88.9516 89.2832 270.1112 687.5239 688.3023 691.4140 693.4225 695.0240 698.2276 890.6599 891.4307 899.7765 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 0.728929 -0.389919 -0.375345 -0.376179 -0.829860 0.508806 0.517269 0.466078 0.427303 0.431186 -0.875293 0.473269 -0.840753 0.440147 0.444309 0.464324 -0.869000 0.461626 -0.862289 0.434477 -0.845519 0.466435 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 4.2711 9.3899 9.3753 9.3762 8.8299 0.4912 0.4827 0.5339 0.5727 0.5688 8.8753 0.5267 8.8408 0.5599 0.5557 0.5357 8.8690 0.5384 8.8623 0.5655 8.8455 0.5336 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 0.7289 -0.3899 -0.3753 -0.3762 -0.8299 0.5088 0.5173 0.4661 0.4273 0.4312 -0.8753 0.4733 -0.8408 0.4401 0.4443 0.4643 -0.8690 0.4616 -0.8623 0.4345 -0.8455 0.4664 3.6265 1.0226 1.0351 1.0404 1.8014 0.7668 0.7528 0.8068 0.7988 0.7981 1.6865 0.8023 1.7133 0.7891 0.7858 0.7916 1.6701 0.8096 1.6956 0.7927 1.6994 0.7902 3.6265 1.0226 1.0351 1.0404 1.8014 0.7668 0.7528 0.8068 0.7988 0.7981 1.6865 0.8023 1.7133 0.7891 0.7858 0.7916 1.6701 0.8096 1.6956 0.7927 1.6994 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 0.9142 0.9931 0.9374 0.6909 0.5393 0.5070 0.2211 0.2392 0.1616 0.6443 0.7974 0.7918 0.6148 0.7817 0.1851 0.7875 0.7208 0.6574 0.1511 0.7914 0.7211 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008099218 -781.620029608711 -10.25953 9.51902 -0.74051 5.10423 -4.33512 0.76911 -7.86768 6.78748 -1.08020 1.51879 3.86045 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:.8322,-.4082,.5927;2.0258,.3078,.5962;1.0197,-1.7009,.1481;.2324,-.3847,1.8424;-.1127,.3181,-.3731;.3271,.6583,-1.2275;-.9589,-.2337,-.6142;1.9265,.623,-2.4411;-4.6239,.3188,.6557;-1.6613,2.0072,1.4158;-2.1622,-1.0175,-.8863;-2.8774,-.7481,-.247;3.3086,-.2359,-1.9006;3.152,-1.1795,-1.9896;-1.9782,-1.9457,-.72;3.2185,-.0689,-.9531;-3.8497,-.18,.9211;-3.2791,.434,1.4349;1.0616,1.0951,-2.5007;1.2696,2.0319,-2.5232;-2.0201,1.4329,2.0961;-1.2915,.8287,2.2897; 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 668.5748189529 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 2.068e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:.8322,-.4082,.5927;2.0258,.3078,.5962;1.0197,-1.7009,.1481;.2324,-.3847,1.8424;-.1127,.3181,-.3731;.3271,.6583,-1.2275;-.9589,-.2337,-.6142;1.9265,.623,-2.4411;-4.6239,.3188,.6557;-1.6613,2.0072,1.4158;-2.1622,-1.0175,-.8863;-2.8774,-.7481,-.247;3.3086,-.2359,-1.9006;3.152,-1.1795,-1.9896;-1.9782,-1.9457,-.72;3.2185,-.0689,-.9531;-3.8497,-.18,.9211;-3.2791,.434,1.4349;1.0616,1.0951,-2.5007;1.2696,2.0319,-2.5232;-2.0201,1.4329,2.0961;-1.2915,.8287,2.2897; -781.68741898 668.57481895 -1450.26223793 -2415.91435155 965.65211362 -1558.69563632 777.00821735 2.00602207 45.999952686817 45.999952686817 91.999905373634 -49.230252137694 -4.185184675555 -53.415436813249 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 -681.7488 -681.6556 -681.4498 -531.4591 -531.0116 -530.9403 -530.8818 -530.7760 -530.6007 -192.3152 -35.6773 -34.4479 -34.2931 -31.7705 -31.1769 -30.9798 -30.7852 -30.6351 -30.3211 -17.7820 -17.7116 -16.9452 -16.9287 -16.6803 -16.6103 -16.4869 -15.9240 -15.2620 -15.0816 -13.8503 -13.5140 -13.2140 -12.9437 -12.7540 -12.6295 -12.5022 -12.0604 -12.0541 -11.8322 -11.4752 -11.2963 -10.9404 -10.7057 -10.6031 -10.5763 -10.3586 2.6164 2.9922 3.7706 3.9401 4.1744 5.6908 5.9784 6.6507 7.5324 7.7754 7.8181 8.4004 8.7576 9.0301 9.8648 10.4604 11.1441 13.3298 13.8244 15.0416 21.4653 22.1528 22.5404 22.6333 23.3839 23.4398 23.8127 24.6096 24.7166 25.2177 25.8198 26.0145 26.5062 26.9759 27.1573 28.1385 28.1666 28.5410 29.4670 30.0256 30.1839 30.7549 30.9643 31.4512 31.6383 31.7786 32.0829 32.6421 32.8556 33.1290 33.4240 33.5623 33.6710 34.1446 34.4356 35.1036 35.1347 35.7080 36.0698 36.6235 36.8586 37.5472 37.6856 39.3865 40.0913 41.3374 42.0249 45.3333 45.6115 45.8334 46.4864 47.3918 47.4048 47.6423 47.7516 47.7841 47.9556 48.1329 48.2080 48.3275 48.4065 48.4368 48.5615 48.8227 48.9336 48.9561 49.1559 49.5581 50.0149 51.6372 51.6756 52.4879 53.1281 53.3330 54.0786 54.8484 56.5477 59.2651 65.4963 65.7754 66.6498 67.5988 68.0754 68.5378 68.8897 69.6735 70.1094 72.5831 72.7846 73.7649 73.8869 75.3491 76.4240 79.6419 81.9112 88.6969 88.9515 89.2831 270.1111 687.5246 688.3031 691.4149 693.4234 695.0244 698.2285 890.6598 891.4304 899.7763 -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 0.728928 -0.389921 -0.375345 -0.376184 -0.829848 0.508800 0.517264 0.466068 0.427308 0.431175 -0.875282 0.473267 -0.840751 0.440146 0.444304 0.464323 -0.869013 0.461627 -0.862261 0.434464 -0.845494 0.466426 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 4.2711 9.3899 9.3753 9.3762 8.8298 0.4912 0.4827 0.5339 0.5727 0.5688 8.8753 0.5267 8.8408 0.5599 0.5557 0.5357 8.8690 0.5384 8.8623 0.5655 8.8455 0.5336 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 0.7289 -0.3899 -0.3753 -0.3762 -0.8298 0.5088 0.5173 0.4661 0.4273 0.4312 -0.8753 0.4733 -0.8408 0.4401 0.4443 0.4643 -0.8690 0.4616 -0.8623 0.4345 -0.8455 0.4664 3.6265 1.0226 1.0351 1.0404 1.8014 0.7668 0.7528 0.8069 0.7988 0.7981 1.6865 0.8023 1.7133 0.7891 0.7858 0.7916 1.6701 0.8096 1.6956 0.7927 1.6994 0.7902 3.6265 1.0226 1.0351 1.0404 1.8014 0.7668 0.7528 0.8069 0.7988 0.7981 1.6865 0.8023 1.7133 0.7891 0.7858 0.7916 1.6701 0.8096 1.6956 0.7927 1.6994 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 0.9142 0.9931 0.9374 0.6909 0.5393 0.5070 0.2211 0.2392 0.1616 0.6443 0.7974 0.7918 0.6148 0.7817 0.1851 0.7875 0.7208 0.6574 0.1511 0.7914 0.7211 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.008099218 -781.620021780512 -10.25953 9.51899 -0.74054 5.10423 -4.33512 0.76911 -7.86768 6.78745 -1.08023 1.51882 3.86054