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:.4367,.017,.7211;1.016,1.2429,.4074;1.1886,-.6513,1.6806;-.8711,.1837,1.1436;.4743,-.8234,-.5374;.2802,-1.8129,-.4058;-.0515,-.448,-1.347;-.2883,3.1255,-3.082;-1.2712,3.338,.5523;-1.0533,-2.5855,2.8094;-.8111,.0769,-2.4822;-.8185,1.0749,-2.5318;-.0381,-3.2862,-.0917;.7001,-3.8722,-.273;-1.7324,-.191,-2.4544;-.1684,-3.305,.8865;-.516,3.4941,-.019;.13,2.8232,.2467;-.9392,2.679,-2.5378;-.8289,3.0424,-1.6277;-.2018,-2.9577,2.5676;.398,-2.1992,2.562; 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 665.6041967254 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 2.093e-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:.4367,.017,.7211;1.016,1.2429,.4074;1.1886,-.6513,1.6806;-.8711,.1837,1.1436;.4743,-.8234,-.5374;.2802,-1.8129,-.4058;-.0515,-.448,-1.347;-.2883,3.1255,-3.082;-1.2712,3.338,.5523;-1.0533,-2.5855,2.8094;-.8111,.0769,-2.4822;-.8185,1.0749,-2.5318;-.0381,-3.2862,-.0917;.7001,-3.8722,-.273;-1.7324,-.191,-2.4544;-.1684,-3.305,.8865;-.516,3.4941,-.019;.13,2.8232,.2467;-.9392,2.679,-2.5378;-.8289,3.0424,-1.6277;-.2018,-2.9577,2.5676;.398,-2.1992,2.562; -781.68984215 665.60419673 -1447.29403888 -2410.16414668 962.87010780 -1558.72181110 777.03196894 2.00599444 45.999992764143 45.999992764143 91.999985528287 -49.235683081068 -4.186430111540 -53.422113192608 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7515 -681.7130 -681.4711 -531.3103 -530.9551 -530.9127 -530.7702 -530.5799 -530.4392 -192.2988 -35.7100 -34.4862 -34.2979 -31.6843 -31.1149 -30.8734 -30.6806 -30.5349 -30.1551 -17.8287 -17.7643 -16.9079 -16.7204 -16.6509 -16.5196 -16.3611 -15.9561 -15.2424 -15.0853 -13.8540 -13.3981 -13.1773 -13.0720 -12.6324 -12.5314 -12.3387 -12.2149 -11.9805 -11.7087 -11.4843 -11.2512 -10.8436 -10.6214 -10.5283 -10.3966 -10.2446 2.7546 3.0722 3.7630 4.0179 4.3872 5.7070 6.3143 6.8016 7.5689 7.8575 7.9577 8.6111 8.8988 9.3128 10.1036 10.5020 11.1987 13.2378 14.0539 14.9933 21.7394 22.1340 22.3616 22.8505 23.5995 23.7361 24.1875 24.7795 24.8905 25.0518 25.5001 26.2500 26.5083 26.9787 27.3077 27.9136 28.3387 28.5345 29.5774 30.0688 30.3583 30.8486 31.1303 31.8408 32.0286 32.0686 32.3164 32.5259 32.8255 33.1888 33.2956 33.3223 33.6890 33.9713 34.3700 34.6306 35.1987 35.6523 36.0987 36.5020 37.0131 37.4652 37.8924 40.0271 40.9500 41.1258 42.4174 45.2703 45.6959 46.2993 46.8790 47.3905 47.5897 47.6468 47.8198 47.8886 47.9521 48.1067 48.2662 48.2905 48.5087 48.5869 48.6512 48.8622 48.9979 49.0866 49.2950 49.6291 50.2678 51.3824 52.2168 52.7495 53.0212 53.5269 53.7698 55.6555 56.5264 59.8139 65.8565 66.7039 67.1399 67.8416 68.1390 68.7399 68.9302 69.5321 69.9349 72.8365 74.0378 74.1593 74.9732 75.9088 76.7142 80.1598 82.2183 88.2621 89.1351 89.1987 270.3299 687.6878 688.6863 692.1521 693.7137 695.7454 698.0873 890.6785 891.4202 899.4495 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 0.727034 -0.382484 -0.384939 -0.383837 -0.806945 0.509261 0.525180 0.429093 0.432837 0.437107 -0.878487 0.478500 -0.865356 0.436096 0.434362 0.465484 -0.854643 0.471708 -0.876268 0.463552 -0.842525 0.465271 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 4.2730 9.3825 9.3849 9.3838 8.8069 0.4907 0.4748 0.5709 0.5672 0.5629 8.8785 0.5215 8.8654 0.5639 0.5656 0.5345 8.8546 0.5283 8.8763 0.5364 8.8425 0.5347 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 0.7270 -0.3825 -0.3849 -0.3838 -0.8069 0.5093 0.5252 0.4291 0.4328 0.4371 -0.8785 0.4785 -0.8654 0.4361 0.4344 0.4655 -0.8546 0.4717 -0.8763 0.4636 -0.8425 0.4653 3.6258 1.0339 1.0282 1.0240 1.8264 0.7650 0.7441 0.7969 0.7943 0.7908 1.6765 0.7980 1.6907 0.7914 0.7925 0.8074 1.6937 0.7907 1.6647 0.8107 1.7094 0.7925 3.6258 1.0339 1.0282 1.0240 1.8264 0.7650 0.7441 0.7969 0.7943 0.7908 1.6765 0.7980 1.6907 0.7914 0.7925 0.8074 1.6937 0.7907 1.6647 0.8107 1.7094 0.7925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9051 0.9163 0.9836 0.7265 0.5411 0.5064 0.2169 0.2308 0.7966 0.7942 0.7909 0.6064 0.7908 0.1894 0.7903 0.6452 0.1614 0.6963 0.1644 0.6458 0.7153 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 15 20 16 17 16 19 18 19 20 21 -0.007849425 -781.621568462622 -5.68956 4.95394 -0.73562 -1.72729 1.20913 -0.51815 -8.62261 8.18721 -0.43540 0.99960 2.54077 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:.4365,.0169,.7213;1.0156,1.2429,.4075;1.1888,-.651,1.6807;-.8712,.1834,1.1438;.4743,-.8233,-.5373;.2804,-1.8128,-.4057;-.0518,-.448,-1.3469;-.2858,3.1237,-3.0815;-1.2714,3.3416,.5509;-1.053,-2.5886,2.8107;-.8118,.0769,-2.4818;-.8179,1.0748,-2.5322;-.038,-3.2862,-.092;.7004,-3.8717,-.274;-1.7335,-.1895,-2.4527;-.168,-3.3056,.8863;-.5152,3.4942,-.0199;.1286,2.8219,.2478;-.9392,2.6791,-2.5386;-.8302,3.0427,-1.6284;-.2007,-2.9582,2.5673;.3972,-2.1981,2.5621; 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 665.5947528795 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 2.093e-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 0.011 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:.4365,.0169,.7213;1.0156,1.2429,.4075;1.1888,-.651,1.6807;-.8712,.1834,1.1438;.4743,-.8233,-.5373;.2804,-1.8128,-.4057;-.0518,-.448,-1.3469;-.2858,3.1237,-3.0815;-1.2714,3.3416,.5509;-1.053,-2.5886,2.8107;-.8118,.0769,-2.4818;-.8179,1.0748,-2.5322;-.038,-3.2862,-.092;.7004,-3.8717,-.274;-1.7335,-.1895,-2.4527;-.168,-3.3056,.8863;-.5152,3.4942,-.0199;.1286,2.8219,.2478;-.9392,2.6791,-2.5386;-.8302,3.0427,-1.6284;-.2007,-2.9582,2.5673;.3972,-2.1981,2.5621; -781.68985018 665.59475288 -1447.28460306 -2410.14706794 962.86246488 -1558.72133457 777.03148439 2.00599508 45.999992399337 45.999992399337 91.999984798674 -49.235595192937 -4.186428068726 -53.422023261663 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 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-11.7087 -11.4840 -11.2511 -10.8431 -10.6212 -10.5281 -10.3969 -10.2431 2.7547 3.0717 3.7629 4.0170 4.3876 5.7067 6.3148 6.8029 7.5674 7.8567 7.9580 8.6116 8.9002 9.3125 10.1049 10.5016 11.1999 13.2396 14.0563 14.9953 21.7397 22.1334 22.3629 22.8493 23.6004 23.7382 24.1866 24.7813 24.8893 25.0513 25.4990 26.2480 26.5077 26.9777 27.3097 27.9120 28.3394 28.5306 29.5763 30.0687 30.3615 30.8458 31.1289 31.8402 32.0299 32.0711 32.3131 32.5281 32.8233 33.1871 33.2982 33.3211 33.6871 33.9707 34.3723 34.6306 35.2010 35.6506 36.0992 36.5023 37.0148 37.4656 37.8937 40.0247 40.9473 41.1269 42.4188 45.2697 45.6966 46.3014 46.8817 47.3917 47.5910 47.6477 47.8208 47.8899 47.9523 48.1073 48.2672 48.2907 48.5089 48.5878 48.6500 48.8624 48.9987 49.0891 49.2969 49.6296 50.2701 51.3804 52.2177 52.7494 53.0215 53.5288 53.7691 55.6535 56.5248 59.8160 65.8588 66.7095 67.1412 67.8520 68.1372 68.7263 68.9250 69.5295 69.9352 72.8304 74.0370 74.1544 74.9783 75.9089 76.7098 80.1603 82.2197 88.2628 89.1340 89.2035 270.3296 687.6893 688.6896 692.1522 693.7114 695.7423 698.0879 890.6793 891.4203 899.4496 -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 0.727050 -0.382484 -0.384917 -0.383838 -0.806927 0.509266 0.525188 0.429080 0.432746 0.437058 -0.878450 0.478426 -0.865353 0.436086 0.434375 0.465530 -0.854736 0.471802 -0.876192 0.463549 -0.842593 0.465335 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 4.2729 9.3825 9.3849 9.3838 8.8069 0.4907 0.4748 0.5709 0.5673 0.5629 8.8785 0.5216 8.8654 0.5639 0.5656 0.5345 8.8547 0.5282 8.8762 0.5365 8.8426 0.5347 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 0.7271 -0.3825 -0.3849 -0.3838 -0.8069 0.5093 0.5252 0.4291 0.4327 0.4371 -0.8785 0.4784 -0.8654 0.4361 0.4344 0.4655 -0.8547 0.4718 -0.8762 0.4635 -0.8426 0.4653 3.6257 1.0339 1.0283 1.0240 1.8264 0.7650 0.7441 0.7969 0.7943 0.7908 1.6765 0.7981 1.6907 0.7914 0.7925 0.8074 1.6936 0.7907 1.6649 0.8107 1.7093 0.7924 3.6257 1.0339 1.0283 1.0240 1.8264 0.7650 0.7441 0.7969 0.7943 0.7908 1.6765 0.7981 1.6907 0.7914 0.7925 0.8074 1.6936 0.7907 1.6649 0.8107 1.7093 0.7924 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9050 0.9163 0.9836 0.7265 0.5410 0.5064 0.2170 0.2308 0.7966 0.7943 0.7909 0.6065 0.7908 0.1894 0.7903 0.6452 0.1613 0.6961 0.1643 0.6459 0.7152 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 15 20 16 17 16 19 18 19 20 21 -0.007848934 -781.621570435108 -5.69031 4.95261 -0.73770 -1.72662 1.20848 -0.51815 -8.62094 8.18930 -0.43165 0.99949 2.54051 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:.4365,.0169,.7213;1.0156,1.2429,.4075;1.1888,-.651,1.6807;-.8712,.1834,1.1438;.4743,-.8233,-.5373;.2804,-1.8128,-.4057;-.0518,-.448,-1.3469;-.2858,3.1237,-3.0815;-1.2714,3.3416,.5509;-1.053,-2.5886,2.8107;-.8118,.0769,-2.4818;-.8179,1.0748,-2.5322;-.038,-3.2862,-.092;.7004,-3.8717,-.274;-1.7335,-.1895,-2.4527;-.168,-3.3056,.8863;-.5152,3.4942,-.0199;.1286,2.8219,.2478;-.9392,2.6791,-2.5386;-.8302,3.0427,-1.6284;-.2007,-2.9582,2.5673;.3972,-2.1981,2.5621; 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 665.5947528795 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 2.093e-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:.4365,.0169,.7213;1.0156,1.2429,.4075;1.1888,-.651,1.6807;-.8712,.1834,1.1438;.4743,-.8233,-.5373;.2804,-1.8128,-.4057;-.0518,-.448,-1.3469;-.2858,3.1237,-3.0815;-1.2714,3.3416,.5509;-1.053,-2.5886,2.8107;-.8118,.0769,-2.4818;-.8179,1.0748,-2.5322;-.038,-3.2862,-.092;.7004,-3.8717,-.274;-1.7335,-.1895,-2.4527;-.168,-3.3056,.8863;-.5152,3.4942,-.0199;.1286,2.8219,.2478;-.9392,2.6791,-2.5386;-.8302,3.0427,-1.6284;-.2007,-2.9582,2.5673;.3972,-2.1981,2.5621; -781.68984602 665.59475288 -1447.28459890 -2410.14683425 962.86223535 -1558.72107484 777.03122882 2.00599541 45.999992399433 45.999992399433 91.999984798865 -49.235587632952 -4.186427782408 -53.422015415359 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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-11.7086 -11.4840 -11.2512 -10.8429 -10.6210 -10.5281 -10.3968 -10.2430 2.7548 3.0717 3.7628 4.0170 4.3876 5.7067 6.3149 6.8030 7.5674 7.8568 7.9582 8.6117 8.9003 9.3126 10.1049 10.5016 11.1998 13.2396 14.0563 14.9952 21.7397 22.1333 22.3630 22.8493 23.6004 23.7383 24.1867 24.7814 24.8895 25.0513 25.4989 26.2482 26.5078 26.9778 27.3098 27.9121 28.3394 28.5307 29.5763 30.0688 30.3616 30.8460 31.1290 31.8404 32.0300 32.0711 32.3131 32.5281 32.8234 33.1872 33.2983 33.3212 33.6871 33.9708 34.3723 34.6307 35.2011 35.6506 36.0992 36.5023 37.0148 37.4656 37.8937 40.0248 40.9474 41.1269 42.4188 45.2697 45.6966 46.3013 46.8818 47.3918 47.5910 47.6479 47.8210 47.8900 47.9522 48.1074 48.2674 48.2909 48.5090 48.5880 48.6500 48.8625 48.9987 49.0893 49.2971 49.6296 50.2702 51.3805 52.2177 52.7494 53.0217 53.5289 53.7692 55.6536 56.5248 59.8159 65.8591 66.7095 67.1412 67.8521 68.1374 68.7263 68.9250 69.5294 69.9352 72.8307 74.0372 74.1545 74.9784 75.9089 76.7097 80.1603 82.2196 88.2627 89.1340 89.2034 270.3294 687.6899 688.6902 692.1524 693.7120 695.7425 698.0878 890.6793 891.4203 899.4496 -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 0.727048 -0.382483 -0.384917 -0.383837 -0.806930 0.509267 0.525189 0.429075 0.432743 0.437052 -0.878456 0.478426 -0.865345 0.436083 0.434377 0.465526 -0.854730 0.471799 -0.876184 0.463547 -0.842578 0.465329 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 4.2730 9.3825 9.3849 9.3838 8.8069 0.4907 0.4748 0.5709 0.5673 0.5629 8.8785 0.5216 8.8653 0.5639 0.5656 0.5345 8.8547 0.5282 8.8762 0.5365 8.8426 0.5347 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 0.7270 -0.3825 -0.3849 -0.3838 -0.8069 0.5093 0.5252 0.4291 0.4327 0.4371 -0.8785 0.4784 -0.8653 0.4361 0.4344 0.4655 -0.8547 0.4718 -0.8762 0.4635 -0.8426 0.4653 3.6257 1.0339 1.0283 1.0240 1.8264 0.7650 0.7441 0.7969 0.7943 0.7908 1.6765 0.7981 1.6907 0.7914 0.7925 0.8074 1.6936 0.7907 1.6649 0.8107 1.7093 0.7924 3.6257 1.0339 1.0283 1.0240 1.8264 0.7650 0.7441 0.7969 0.7943 0.7908 1.6765 0.7981 1.6907 0.7914 0.7925 0.8074 1.6936 0.7907 1.6649 0.8107 1.7093 0.7924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9050 0.9163 0.9836 0.7265 0.5410 0.5064 0.2170 0.2308 0.7966 0.7943 0.7909 0.6065 0.7908 0.1894 0.7903 0.6452 0.1613 0.6961 0.1643 0.6459 0.7152 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 15 20 16 17 16 19 18 19 20 21 -0.007848934 -781.621566273045 -5.69031 4.95262 -0.73768 -1.72662 1.20847 -0.51816 -8.62094 8.18927 -0.43167 0.99950 2.54053