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:1.5584,.1149,.1406;2.8239,.184,-.3428;1.48,-.1192,1.4993;.8573,1.3064,-.1883;.8437,-1.05,-.5503;.057,-1.4319,-.0481;.5237,-.8364,-1.5046;-1.3434,-2.7828,.935;-2.3355,.8025,-.8348;-.4352,-.0456,2.799;-.1765,-.425,-2.7678;-1.0702,-.1629,-2.4324;-1.6134,1.8634,.6192;-1.794,2.8012,.7108;.2253,.3628,-3.1408;-.6784,1.7807,.3529;-2.4662,.0922,-1.4825;-2.5307,-.7073,-.9488;-1.3072,-1.8723,.6338;-1.3976,-1.2927,1.4394;-1.3737,-.1397,2.6048;-1.5991,.6621,2.1029; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 696.5839858526 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.970e-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:1.5584,.1149,.1406;2.8239,.184,-.3428;1.48,-.1192,1.4993;.8573,1.3064,-.1883;.8437,-1.05,-.5503;.057,-1.4319,-.0481;.5237,-.8364,-1.5046;-1.3434,-2.7828,.935;-2.3355,.8025,-.8348;-.4352,-.0456,2.799;-.1765,-.425,-2.7678;-1.0702,-.1629,-2.4324;-1.6134,1.8634,.6192;-1.794,2.8012,.7108;.2253,.3628,-3.1408;-.6784,1.7807,.3529;-2.4662,.0922,-1.4825;-2.5307,-.7073,-.9488;-1.3072,-1.8723,.6338;-1.3976,-1.2927,1.4394;-1.3737,-.1397,2.6048;-1.5991,.6621,2.1029; -781.69580095 696.58398585 -1478.27978680 -2471.50989640 993.23010959 -1558.68674403 776.99094308 2.00605523 46.000010147660 46.000010147660 92.000020295321 -49.227807526818 -4.187259189591 -53.415066716409 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0290 -681.6994 -681.2778 -531.5728 -531.3926 -531.2292 -530.9538 -530.8910 -530.6648 -192.3678 -35.7708 -34.5637 -34.3030 -31.9177 -31.4115 -31.2196 -30.9184 -30.6910 -30.4650 -17.9633 -17.7395 -17.4137 -17.1523 -16.9066 -16.6694 -16.4262 -16.0585 -15.3594 -15.0802 -14.0063 -13.5999 -13.3927 -13.1574 -12.8547 -12.7881 -12.4763 -12.3273 -12.0401 -11.8705 -11.5303 -11.4708 -11.1624 -11.0499 -10.7513 -10.6593 -10.3987 2.0524 3.1942 3.4336 4.2106 4.8336 5.9971 6.2989 6.8298 7.0188 7.6084 8.0048 8.1273 8.4177 9.1292 9.2479 10.3662 10.8345 12.6864 14.2712 15.0950 21.6794 22.2290 22.3406 23.0220 23.4597 23.6607 24.0210 24.4565 24.5507 24.8417 25.3697 26.1699 26.6300 26.8040 27.4532 27.9553 28.3153 28.9202 28.9977 29.7588 30.1634 30.4537 30.7455 31.0067 31.3657 31.8550 32.5479 32.7706 33.0039 33.2015 33.4519 33.6151 34.2200 34.7442 35.0925 35.2835 35.5761 36.1676 36.5465 36.6153 37.0955 37.6857 37.8957 39.0687 40.1577 41.0643 41.8654 45.1928 45.3715 45.8978 46.8955 47.2366 47.3552 47.4640 47.5000 47.6461 47.8108 47.9223 47.9962 48.1073 48.1977 48.2611 48.4689 48.6368 48.9122 49.1336 49.3558 49.9388 50.9357 50.9992 52.2427 52.6267 52.7684 53.3712 54.0699 55.3845 56.0662 59.0790 65.7492 66.0170 66.1739 67.8616 68.3242 68.9726 69.2849 69.3232 69.8774 72.5413 72.8027 73.2356 74.4729 75.0199 75.2561 78.9111 81.6639 87.9300 88.7903 89.9811 270.0706 687.0891 690.0143 690.8887 693.6278 694.6139 697.5908 890.1056 891.7298 899.6621 -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 0.743367 -0.334095 -0.382424 -0.415498 -0.801675 0.504218 0.515003 0.441542 0.447213 0.446884 -0.863368 0.465491 -0.876304 0.440618 0.440720 0.476740 -0.865612 0.438425 -0.886746 0.469344 -0.857357 0.453514 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 4.2566 9.3341 9.3824 9.4155 8.8017 0.4958 0.4850 0.5585 0.5528 0.5531 8.8634 0.5345 8.8763 0.5594 0.5593 0.5233 8.8656 0.5616 8.8867 0.5307 8.8574 0.5465 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 0.7434 -0.3341 -0.3824 -0.4155 -0.8017 0.5042 0.5150 0.4415 0.4472 0.4469 -0.8634 0.4655 -0.8763 0.4406 0.4407 0.4767 -0.8656 0.4384 -0.8867 0.4693 -0.8574 0.4535 3.5930 1.0853 1.0265 0.9928 1.8383 0.7719 0.7575 0.7883 0.8156 0.7963 1.6992 0.8079 1.6879 0.7894 0.7891 0.7881 1.6800 0.8067 1.6791 0.8057 1.7024 0.8093 3.5930 1.0853 1.0265 0.9928 1.8383 0.7719 0.7575 0.7883 0.8156 0.7963 1.6992 0.8079 1.6879 0.7894 0.7891 0.7881 1.6800 0.8067 1.6791 0.8057 1.7024 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0538 0.9521 0.8295 0.6941 0.1185 0.5645 0.5254 0.1980 0.2278 0.7848 0.1010 0.7148 0.7627 0.6399 0.7853 0.1650 0.7870 0.6599 0.1045 0.7625 0.6121 0.1908 0.7059 0 1 0 2 0 3 0 4 3 15 4 5 4 6 5 18 6 10 7 18 8 12 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 21 16 17 18 19 19 20 20 21 -0.009026698 -781.623835522430 -17.88234 16.34331 -1.53903 -2.26339 2.65812 0.39473 -1.74069 1.95066 0.20998 1.60266 4.07364 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:1.5588,.1157,.1403;2.8242,.1849,-.3446;1.4815,-.1181,1.4993;.8573,1.3075,-.1884;.8438,-1.0494,-.55;.0574,-1.4311,-.0477;.5235,-.8369,-1.5044;-1.3456,-2.7816,.9331;-2.3348,.8028,-.835;-.4351,-.0472,2.7983;-.1766,-.4277,-2.7682;-1.069,-.1623,-2.4323;-1.614,1.8632,.621;-1.7951,2.8005,.7135;.2268,.3586,-3.144;-.6792,1.7817,.3538;-2.465,.0921,-1.4825;-2.5305,-.707,-.9482;-1.3077,-1.8706,.6332;-1.3989,-1.292,1.4396;-1.3739,-.1403,2.6054;-1.5997,.6616,2.1039; 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 696.5176885876 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.973e-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 0.019 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:1.5588,.1157,.1403;2.8242,.1849,-.3446;1.4815,-.1181,1.4993;.8573,1.3075,-.1884;.8438,-1.0494,-.55;.0574,-1.4311,-.0477;.5235,-.8369,-1.5044;-1.3456,-2.7816,.9331;-2.3348,.8028,-.835;-.4351,-.0472,2.7983;-.1766,-.4277,-2.7682;-1.069,-.1623,-2.4323;-1.614,1.8632,.621;-1.7951,2.8005,.7135;.2268,.3586,-3.144;-.6792,1.7817,.3538;-2.465,.0921,-1.4825;-2.5305,-.707,-.9482;-1.3077,-1.8706,.6332;-1.3989,-1.292,1.4396;-1.3739,-.1403,2.6054;-1.5997,.6616,2.1039; -781.69578617 696.51768859 -1478.21347475 -2471.38059072 993.16711597 -1558.68441521 776.98862905 2.00605821 46.000012451483 46.000012451483 92.000024902966 -49.227512363968 -4.187217408892 -53.414729772860 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 -682.0266 -681.7006 -681.2771 -531.5730 -531.3917 -531.2291 -530.9566 -530.8916 -530.6646 -192.3711 -35.7661 -34.5610 -34.2994 -31.9188 -31.4136 -31.2193 -30.9174 -30.6907 -30.4632 -17.9626 -17.7405 -17.4139 -17.1508 -16.9037 -16.6717 -16.4242 -16.0570 -15.3565 -15.0772 -14.0058 -13.6002 -13.3913 -13.1561 -12.8537 -12.7868 -12.4750 -12.3265 -12.0398 -11.8696 -11.5297 -11.4697 -11.1627 -11.0500 -10.7509 -10.6599 -10.3988 2.0529 3.1949 3.4304 4.2103 4.8336 5.9948 6.2990 6.8299 7.0172 7.6066 8.0046 8.1269 8.4170 9.1275 9.2489 10.3635 10.8327 12.6809 14.2671 15.0838 21.6792 22.2288 22.3374 23.0250 23.4574 23.6612 24.0205 24.4587 24.5477 24.8430 25.3679 26.1676 26.6335 26.8026 27.4556 27.9542 28.3166 28.9215 28.9973 29.7608 30.1638 30.4573 30.7476 31.0067 31.3691 31.8532 32.5496 32.7691 33.0041 33.2020 33.4513 33.6160 34.2213 34.7415 35.0908 35.2803 35.5758 36.1650 36.5452 36.6100 37.0935 37.6816 37.8941 39.0764 40.1578 41.0638 41.8616 45.1873 45.3620 45.8879 46.8944 47.2356 47.3567 47.4631 47.4986 47.6450 47.8077 47.9241 47.9953 48.1074 48.1965 48.2629 48.4703 48.6349 48.9090 49.1268 49.3480 49.9403 50.9364 51.0008 52.2405 52.6252 52.7667 53.3686 54.0646 55.3836 56.0584 59.0729 65.7401 66.0099 66.1692 67.8481 68.3187 68.9682 69.2884 69.3177 69.8699 72.5443 72.7889 73.2354 74.4675 75.0168 75.2398 78.9219 81.6559 87.9184 88.7777 89.9687 270.0568 687.0854 690.0155 690.8835 693.6252 694.6113 697.5922 890.0969 891.7207 899.6502 -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 0.744031 -0.334500 -0.382550 -0.415687 -0.801645 0.504258 0.514993 0.441507 0.447161 0.446908 -0.863308 0.465527 -0.876226 0.440612 0.440677 0.476684 -0.865617 0.438468 -0.886795 0.469312 -0.857381 0.453572 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 4.2560 9.3345 9.3825 9.4157 8.8016 0.4957 0.4850 0.5585 0.5528 0.5531 8.8633 0.5345 8.8762 0.5594 0.5593 0.5233 8.8656 0.5615 8.8868 0.5307 8.8574 0.5464 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 0.7440 -0.3345 -0.3825 -0.4157 -0.8016 0.5043 0.5150 0.4415 0.4472 0.4469 -0.8633 0.4655 -0.8762 0.4406 0.4407 0.4767 -0.8656 0.4385 -0.8868 0.4693 -0.8574 0.4536 3.5922 1.0848 1.0264 0.9926 1.8383 0.7718 0.7575 0.7883 0.8156 0.7963 1.6992 0.8078 1.6880 0.7894 0.7891 0.7881 1.6800 0.8067 1.6790 0.8057 1.7025 0.8093 3.5922 1.0848 1.0264 0.9926 1.8383 0.7718 0.7575 0.7883 0.8156 0.7963 1.6992 0.8078 1.6880 0.7894 0.7891 0.7881 1.6800 0.8067 1.6790 0.8057 1.7025 0.8093 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0532 0.9519 0.8294 0.6941 0.1184 0.5646 0.5254 0.1979 0.2278 0.7848 0.1009 0.7149 0.7627 0.6399 0.7853 0.1649 0.7870 0.6601 0.1046 0.7624 0.6120 0.1910 0.7058 0 1 0 2 0 3 0 4 3 15 4 5 4 6 5 18 6 10 7 18 8 12 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 21 16 17 18 19 19 20 20 21 -0.009025789 -781.623837823601 -17.88775 16.34608 -1.54167 -2.27137 2.66498 0.39361 -1.73794 1.94632 0.20839 1.60471 4.07886 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:1.5588,.1157,.1403;2.8242,.1849,-.3446;1.4815,-.1181,1.4993;.8573,1.3075,-.1884;.8438,-1.0494,-.55;.0574,-1.4311,-.0477;.5235,-.8369,-1.5044;-1.3456,-2.7816,.9331;-2.3348,.8028,-.835;-.4351,-.0472,2.7983;-.1766,-.4277,-2.7682;-1.069,-.1623,-2.4323;-1.614,1.8632,.621;-1.7951,2.8005,.7135;.2268,.3586,-3.144;-.6792,1.7817,.3538;-2.465,.0921,-1.4825;-2.5305,-.707,-.9482;-1.3077,-1.8706,.6332;-1.3989,-1.292,1.4396;-1.3739,-.1403,2.6054;-1.5997,.6616,2.1039; 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 696.5176885876 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.973e-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 0.020 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:1.5588,.1157,.1403;2.8242,.1849,-.3446;1.4815,-.1181,1.4993;.8573,1.3075,-.1884;.8438,-1.0494,-.55;.0574,-1.4311,-.0477;.5235,-.8369,-1.5044;-1.3456,-2.7816,.9331;-2.3348,.8028,-.835;-.4351,-.0472,2.7983;-.1766,-.4277,-2.7682;-1.069,-.1623,-2.4323;-1.614,1.8632,.621;-1.7951,2.8005,.7135;.2268,.3586,-3.144;-.6792,1.7817,.3538;-2.465,.0921,-1.4825;-2.5305,-.707,-.9482;-1.3077,-1.8706,.6332;-1.3989,-1.292,1.4396;-1.3739,-.1403,2.6054;-1.5997,.6616,2.1039; -781.69577938 696.51768859 -1478.21346796 -2471.38011320 993.16664524 -1558.68395789 776.98817851 2.00605878 46.000012452622 46.000012452622 92.000024905244 -49.227499908633 -4.187216908732 -53.414716817364 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 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-11.5295 -11.4695 -11.1630 -11.0496 -10.7502 -10.6598 -10.3983 2.0530 3.1949 3.4307 4.2103 4.8337 5.9949 6.2990 6.8300 7.0173 7.6067 8.0047 8.1272 8.4173 9.1276 9.2491 10.3636 10.8329 12.6812 14.2674 15.0841 21.6794 22.2289 22.3375 23.0251 23.4575 23.6613 24.0206 24.4591 24.5478 24.8430 25.3680 26.1676 26.6337 26.8029 27.4559 27.9545 28.3167 28.9214 28.9975 29.7609 30.1640 30.4574 30.7479 31.0068 31.3695 31.8536 32.5500 32.7694 33.0043 33.2022 33.4515 33.6162 34.2215 34.7416 35.0909 35.2805 35.5760 36.1652 36.5453 36.6102 37.0937 37.6818 37.8943 39.0765 40.1579 41.0638 41.8618 45.1876 45.3622 45.8881 46.8947 47.2357 47.3570 47.4635 47.4987 47.6449 47.8077 47.9245 47.9955 48.1078 48.1968 48.2631 48.4705 48.6352 48.9094 49.1271 49.3480 49.9404 50.9366 51.0011 52.2407 52.6254 52.7669 53.3687 54.0648 55.3838 56.0586 59.0730 65.7403 66.0101 66.1694 67.8484 68.3193 68.9685 69.2884 69.3180 69.8702 72.5443 72.7892 73.2357 74.4679 75.0170 75.2398 78.9220 81.6560 87.9188 88.7780 89.9690 270.0574 687.0858 690.0162 690.8836 693.6258 694.6122 697.5918 890.0977 891.7212 899.6508 -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 0.744039 -0.334501 -0.382550 -0.415679 -0.801676 0.504263 0.514992 0.441500 0.447159 0.446909 -0.863262 0.465512 -0.876238 0.440617 0.440656 0.476687 -0.865614 0.438467 -0.886776 0.469306 -0.857385 0.453575 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 4.2560 9.3345 9.3826 9.4157 8.8017 0.4957 0.4850 0.5585 0.5528 0.5531 8.8633 0.5345 8.8762 0.5594 0.5593 0.5233 8.8656 0.5615 8.8868 0.5307 8.8574 0.5464 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 0.7440 -0.3345 -0.3826 -0.4157 -0.8017 0.5043 0.5150 0.4415 0.4472 0.4469 -0.8633 0.4655 -0.8762 0.4406 0.4407 0.4767 -0.8656 0.4385 -0.8868 0.4693 -0.8574 0.4536 3.5921 1.0848 1.0264 0.9926 1.8383 0.7718 0.7575 0.7883 0.8156 0.7963 1.6993 0.8078 1.6880 0.7894 0.7891 0.7881 1.6800 0.8067 1.6790 0.8057 1.7024 0.8092 3.5921 1.0848 1.0264 0.9926 1.8383 0.7718 0.7575 0.7883 0.8156 0.7963 1.6993 0.8078 1.6880 0.7894 0.7891 0.7881 1.6800 0.8067 1.6790 0.8057 1.7024 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0532 0.9519 0.8294 0.6941 0.1184 0.5646 0.5253 0.1979 0.2279 0.7849 0.1009 0.7149 0.7627 0.6399 0.7853 0.1649 0.7870 0.6601 0.1046 0.7624 0.6120 0.1910 0.7058 0 1 0 2 0 3 0 4 3 15 4 5 4 6 5 18 6 10 7 18 8 12 8 16 9 20 10 11 10 14 11 16 12 13 12 15 12 21 16 17 18 19 19 20 20 21 -0.009025789 -781.623831032357 -17.88775 16.34608 -1.54167 -2.27137 2.66497 0.39360 -1.73794 1.94630 0.20837 1.60470 4.07883