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:.4498,.5936,.4411;-.7719,1.0455,.9144;1.3013,1.6704,.2185;1.0157,-.334,1.3091;.2603,-.1203,-.8802;-.0675,-1.1011,-.8469;-.1944,.4252,-1.6096;2.0585,2.9302,-2.6977;-1.545,-.2846,2.8651;-1.7979,-2.238,1.9615;-.7396,1.4184,-2.6397;-.0593,2.1326,-2.6337;-.4627,-2.5108,-.78;.3104,-3.0429,-.5784;-1.5525,1.8229,-2.3269;-1.117,-2.6815,-.0478;-1.1362,-1.1293,3.0749;-.2303,-1.0053,2.7667;1.2538,3.1716,-2.2343;1.3973,2.8967,-1.3187;-2.0895,-2.8397,1.2379;-2.2536,-3.6941,1.6375; 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 666.1101757573 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 2.115e-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 0.010 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:.4498,.5936,.4411;-.7719,1.0455,.9144;1.3013,1.6704,.2185;1.0157,-.334,1.3091;.2603,-.1203,-.8802;-.0675,-1.1011,-.8469;-.1944,.4252,-1.6096;2.0585,2.9302,-2.6977;-1.545,-.2846,2.8651;-1.7979,-2.238,1.9615;-.7396,1.4184,-2.6397;-.0593,2.1326,-2.6337;-.4627,-2.5108,-.78;.3104,-3.0429,-.5784;-1.5525,1.8229,-2.3269;-1.117,-2.6815,-.0478;-1.1362,-1.1293,3.0749;-.2303,-1.0053,2.7667;1.2538,3.1716,-2.2343;1.3973,2.8967,-1.3187;-2.0895,-2.8397,1.2379;-2.2536,-3.6941,1.6375; -781.68877836 666.11017576 -1447.79895412 -2411.24150957 963.44255546 -1558.70974635 777.02096799 2.00600732 46.000021786468 46.000021786468 92.000043572935 -49.233823708813 -4.185529136603 -53.419352845416 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 -681.6623 -681.6278 -681.4435 -531.2756 -530.9085 -530.8970 -530.8316 -530.6570 -530.4547 -192.2513 -35.6246 -34.3992 -34.2325 -31.6576 -31.0996 -30.9055 -30.7125 -30.5339 -30.2031 -17.8095 -17.7292 -16.8717 -16.8463 -16.6847 -16.4542 -16.3198 -15.9016 -15.2055 -15.0336 -13.7715 -13.3412 -13.1803 -12.9220 -12.6936 -12.4951 -12.3245 -12.1768 -11.9473 -11.7524 -11.4514 -11.2098 -10.8026 -10.6623 -10.5098 -10.4056 -10.2843 2.7603 3.0318 3.9087 3.9985 4.3708 5.7505 5.9677 6.6462 7.6753 7.8134 8.0762 8.5163 8.7812 9.2329 9.9468 10.5465 11.3532 13.1581 14.0462 15.0758 21.7384 22.2741 22.6244 22.7633 23.3648 23.6320 23.8215 24.6708 24.8592 25.5037 25.6778 26.1990 26.4106 26.8241 27.1554 27.9394 28.1015 28.7019 29.6331 30.1718 30.4755 30.9464 31.0769 31.3532 31.4849 31.9880 32.3989 32.5440 32.7334 33.0735 33.2818 33.6239 33.7499 33.8472 34.3440 34.9351 35.1762 35.6453 36.5693 37.0760 37.3833 37.6390 38.6599 39.8696 40.5450 41.4046 41.9280 45.2719 45.7840 46.0785 46.8769 47.4372 47.4734 47.6991 47.7859 47.9024 48.0217 48.1067 48.2165 48.3026 48.5336 48.5635 48.6331 48.9085 49.0605 49.1105 49.3994 49.5266 49.6465 51.8780 52.0490 52.6654 52.8396 53.2765 53.6916 55.1564 56.6133 59.9173 65.5355 65.9969 66.6094 67.5046 67.9452 68.7266 69.2873 69.5506 69.9979 72.7150 72.9726 73.7576 74.4795 75.9114 76.7883 79.8568 82.0861 88.3767 89.0065 89.2798 270.3762 687.4109 688.3595 691.8522 693.6035 695.3067 698.1104 890.6265 891.3421 899.4442 -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 0.726618 -0.383931 -0.381464 -0.390709 -0.813564 0.523547 0.512432 0.432908 0.445662 0.461594 -0.860351 0.465141 -0.872333 0.433105 0.439004 0.479189 -0.844971 0.460021 -0.844233 0.463373 -0.877234 0.426197 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 4.2734 9.3839 9.3815 9.3907 8.8136 0.4765 0.4876 0.5671 0.5543 0.5384 8.8604 0.5349 8.8723 0.5669 0.5610 0.5208 8.8450 0.5400 8.8442 0.5366 8.8772 0.5738 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 0.7266 -0.3839 -0.3815 -0.3907 -0.8136 0.5235 0.5124 0.4329 0.4457 0.4616 -0.8604 0.4651 -0.8723 0.4331 0.4390 0.4792 -0.8450 0.4600 -0.8442 0.4634 -0.8772 0.4262 3.6290 1.0258 1.0327 1.0182 1.8165 0.7471 0.7605 0.7936 0.7913 0.8115 1.7011 0.8068 1.6863 0.7940 0.7893 0.7964 1.7122 0.7937 1.6985 0.7934 1.6562 0.7998 3.6290 1.0258 1.0327 1.0182 1.8165 0.7471 0.7605 0.7936 0.7913 0.8115 1.7011 0.8068 1.6863 0.7940 0.7893 0.7964 1.7122 0.7937 1.6985 0.7934 1.6562 0.7998 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9695 0.9262 0.9168 0.7234 0.5042 0.5366 0.2357 0.2161 0.7948 0.7736 0.1644 0.6464 0.6494 0.7876 0.1569 0.7908 0.6133 0.1799 0.7314 0.7184 0.7982 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007885285 -781.620795778301 -5.77677 5.82460 0.04783 -6.98238 6.19074 -0.79164 -5.85035 5.41103 -0.43932 0.90663 2.30448 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:.4487,.5929,.4414;-.7737,1.043,.9154;1.2993,1.6709,.2202;1.0153,-.3349,1.3086;.2602,-.1193,-.8807;-.0674,-1.1001,-.8484;-.1958,.4268,-1.6094;2.06,2.9312,-2.6988;-1.5521,-.289,2.8801;-1.7942,-2.2376,1.9615;-.7394,1.4173,-2.6407;-.0583,2.1306,-2.636;-.4629,-2.5098,-.782;.3106,-3.0417,-.5814;-1.552,1.8239,-2.3299;-1.1165,-2.6801,-.0491;-1.1333,-1.1323,3.0778;-.2302,-.9975,2.7655;1.2545,3.1683,-2.2342;1.3984,2.8919,-1.3191;-2.0896,-2.8365,1.237;-2.2516,-3.6929,1.6349; 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 666.1329798980 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 2.115e-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 0.021 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:.4487,.5929,.4414;-.7737,1.043,.9154;1.2993,1.6709,.2202;1.0153,-.3349,1.3086;.2602,-.1193,-.8807;-.0674,-1.1001,-.8484;-.1958,.4268,-1.6094;2.06,2.9312,-2.6988;-1.5521,-.289,2.8801;-1.7942,-2.2376,1.9615;-.7394,1.4173,-2.6407;-.0583,2.1306,-2.636;-.4629,-2.5098,-.782;.3106,-3.0417,-.5814;-1.552,1.8239,-2.3299;-1.1165,-2.6801,-.0491;-1.1333,-1.1323,3.0778;-.2302,-.9975,2.7655;1.2545,3.1683,-2.2342;1.3984,2.8919,-1.3191;-2.0896,-2.8365,1.237;-2.2516,-3.6929,1.6349; -781.68878895 666.13297990 -1447.82176885 -2411.29894778 963.47717893 -1558.70677777 777.01798882 2.00601119 46.000017858140 46.000017858140 92.000035716280 -49.233447155547 -4.185522536668 -53.418969692215 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 -681.6625 -681.6245 -681.4337 -531.2710 -530.9071 -530.8983 -530.8283 -530.6577 -530.4532 -192.2470 -35.6203 -34.3978 -34.2239 -31.6550 -31.0976 -30.8996 -30.7083 -30.5314 -30.1962 -17.8048 -17.7267 -16.8736 -16.8403 -16.6852 -16.4472 -16.3213 -15.8969 -15.1994 -15.0306 -13.7677 -13.3395 -13.1733 -12.9174 -12.6916 -12.4922 -12.3206 -12.1717 -11.9443 -11.7492 -11.4462 -11.2057 -10.8012 -10.6593 -10.5087 -10.4018 -10.2814 2.7616 3.0318 3.9030 3.9980 4.3670 5.7487 5.9772 6.6530 7.6726 7.8154 8.0717 8.5266 8.7885 9.2385 9.9535 10.5509 11.3621 13.1593 14.0474 15.0799 21.7414 22.2757 22.6342 22.7728 23.3627 23.6392 23.8247 24.6731 24.8563 25.5016 25.6771 26.1911 26.4093 26.8157 27.1573 27.9351 28.1019 28.6927 29.6395 30.1794 30.4704 30.9483 31.0794 31.3529 31.5054 31.9956 32.3900 32.5451 32.7416 33.0651 33.2810 33.6273 33.7653 33.8469 34.3445 34.9379 35.1862 35.6544 36.5702 37.0667 37.3875 37.6478 38.6180 39.8613 40.5329 41.4052 41.9348 45.2745 45.7927 46.0809 46.8864 47.4412 47.4800 47.7034 47.7853 47.9058 48.0252 48.1079 48.2179 48.3025 48.5360 48.5651 48.6371 48.9102 49.0643 49.1140 49.4109 49.5384 49.6534 51.8829 52.0502 52.6664 52.8411 53.2798 53.6953 55.1531 56.6188 59.9290 65.5634 66.0169 66.6145 67.5024 67.9473 68.7271 69.2829 69.5512 69.9979 72.7145 72.9728 73.7621 74.4912 75.9194 76.7927 79.8676 82.0949 88.3736 89.0158 89.2819 270.3791 687.4143 688.3690 691.8591 693.6090 695.3212 698.1227 890.6299 891.3411 899.4438 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 0.726711 -0.384173 -0.381611 -0.390562 -0.813557 0.523507 0.512528 0.432919 0.445272 0.461660 -0.860306 0.465239 -0.872307 0.433058 0.439055 0.479099 -0.845073 0.460569 -0.844539 0.463513 -0.876996 0.425994 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 4.2733 9.3842 9.3816 9.3906 8.8136 0.4765 0.4875 0.5671 0.5547 0.5383 8.8603 0.5348 8.8723 0.5669 0.5609 0.5209 8.8451 0.5394 8.8445 0.5365 8.8770 0.5740 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 0.7267 -0.3842 -0.3816 -0.3906 -0.8136 0.5235 0.5125 0.4329 0.4453 0.4617 -0.8603 0.4652 -0.8723 0.4331 0.4391 0.4791 -0.8451 0.4606 -0.8445 0.4635 -0.8770 0.4260 3.6289 1.0253 1.0325 1.0185 1.8165 0.7471 0.7603 0.7936 0.7914 0.8114 1.7012 0.8067 1.6862 0.7941 0.7892 0.7965 1.7119 0.7934 1.6981 0.7934 1.6564 0.7999 3.6289 1.0253 1.0325 1.0185 1.8165 0.7471 0.7603 0.7936 0.7914 0.8114 1.7012 0.8067 1.6862 0.7941 0.7892 0.7965 1.7119 0.7934 1.6981 0.7934 1.6564 0.7999 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9699 0.9257 0.9165 0.7237 0.5043 0.5361 0.2357 0.2164 0.7947 0.7744 0.1644 0.6463 0.6493 0.7876 0.1569 0.7909 0.6133 0.1801 0.7303 0.7180 0.7984 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007884397 -781.620808755338 -5.76805 5.81457 0.04652 -6.97003 6.18714 -0.78289 -5.85450 5.41465 -0.43985 0.89919 2.28557 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:.4425,.5934,.4417;-.7819,1.0408,.9141;1.2922,1.6738,.2251;1.0082,-.3345,1.309;.2595,-.1156,-.8822;-.0684,-1.0962,-.8517;-.1967,.4307,-1.6122;2.0662,2.9317,-2.7012;-1.5729,-.3087,2.9313;-1.7857,-2.2325,1.9608;-.7385,1.4142,-2.6442;-.055,2.1253,-2.6402;-.4638,-2.5064,-.7894;.3102,-3.0381,-.5897;-1.5507,1.8256,-2.3385;-1.1163,-2.6732,-.0545;-1.1214,-1.1449,3.0915;-.2312,-.9777,2.7543;1.2586,3.1572,-2.2344;1.4022,2.875,-1.3209;-2.0861,-2.8276,1.2347;-2.2412,-3.6871,1.6293; 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 666.1913613672 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 2.114e-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 0.021 sec Total time needed 0.030 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:.4425,.5934,.4417;-.7819,1.0408,.9141;1.2922,1.6738,.2251;1.0082,-.3345,1.309;.2595,-.1156,-.8822;-.0684,-1.0962,-.8517;-.1967,.4307,-1.6122;2.0662,2.9317,-2.7012;-1.5729,-.3087,2.9313;-1.7857,-2.2325,1.9608;-.7385,1.4142,-2.6442;-.055,2.1253,-2.6402;-.4638,-2.5064,-.7894;.3102,-3.0381,-.5897;-1.5507,1.8256,-2.3385;-1.1163,-2.6732,-.0545;-1.1214,-1.1449,3.0915;-.2312,-.9777,2.7543;1.2586,3.1572,-2.2344;1.4022,2.875,-1.3209;-2.0861,-2.8276,1.2347;-2.2412,-3.6871,1.6293; -781.68880275 666.19136137 -1447.88016412 -2411.43068777 963.55052365 -1558.69947036 777.01066761 2.00602068 46.000009394288 46.000009394288 92.000018788577 -49.232570876534 -4.185552534323 -53.418123410857 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 -681.6760 -681.6213 -681.4105 -531.2632 -530.9069 -530.9026 -530.8213 -530.6627 -530.4495 -192.2419 -35.6165 -34.4023 -34.2069 -31.6524 -31.0965 -30.8884 -30.6977 -30.5264 -30.1846 -17.7956 -17.7282 -16.8850 -16.8327 -16.6876 -16.4369 -16.3226 -15.8899 -15.1882 -15.0296 -13.7627 -13.3374 -13.1587 -12.9092 -12.6929 -12.4877 -12.3157 -12.1622 -11.9444 -11.7461 -11.4385 -11.1992 -10.7992 -10.6549 -10.5096 -10.3941 -10.2764 2.7627 3.0308 3.8817 3.9965 4.3615 5.7422 6.0094 6.6705 7.6526 7.8222 8.0579 8.5605 8.8104 9.2478 9.9673 10.5618 11.3833 13.1592 14.0467 15.0883 21.7424 22.2806 22.6475 22.7951 23.3558 23.6595 23.8310 24.6782 24.8509 25.4960 25.6734 26.1691 26.4000 26.7795 27.1631 27.9241 28.1148 28.6541 29.6475 30.2074 30.4466 30.9579 31.0967 31.3575 31.5642 32.0107 32.3684 32.5507 32.7575 33.0425 33.2778 33.6318 33.8005 33.8613 34.3376 34.9390 35.2171 35.6667 36.5648 37.0107 37.3960 37.6600 38.4580 39.8411 40.5088 41.4222 41.9616 45.2739 45.8107 46.0879 46.9238 47.4492 47.4995 47.7085 47.7841 47.9085 48.0281 48.1085 48.2193 48.3025 48.5343 48.5693 48.6448 48.9130 49.0842 49.1209 49.4490 49.5729 49.6769 51.9025 52.0450 52.6735 52.8345 53.2933 53.7079 55.1289 56.6175 59.9575 65.6664 66.1026 66.6254 67.4942 67.9569 68.7240 69.2649 69.5496 69.9937 72.7231 72.9950 73.7756 74.5246 75.9481 76.8163 79.8855 82.1106 88.3616 89.0369 89.2885 270.3834 687.4444 688.4064 691.8970 693.6381 695.3621 698.1544 890.6356 891.3264 899.4325 -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 0.727176 -0.384229 -0.382044 -0.390382 -0.813660 0.523315 0.512736 0.433009 0.443730 0.461451 -0.860241 0.465523 -0.872244 0.433005 0.439304 0.479048 -0.845351 0.462331 -0.845474 0.463907 -0.876711 0.425801 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 4.2728 9.3842 9.3820 9.3904 8.8137 0.4767 0.4873 0.5670 0.5563 0.5385 8.8602 0.5345 8.8722 0.5670 0.5607 0.5210 8.8454 0.5377 8.8455 0.5361 8.8767 0.5742 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 0.7272 -0.3842 -0.3820 -0.3904 -0.8137 0.5233 0.5127 0.4330 0.4437 0.4615 -0.8602 0.4655 -0.8722 0.4330 0.4393 0.4790 -0.8454 0.4623 -0.8455 0.4639 -0.8767 0.4258 3.6281 1.0249 1.0321 1.0193 1.8163 0.7474 0.7599 0.7937 0.7915 0.8117 1.7016 0.8064 1.6863 0.7941 0.7890 0.7965 1.7113 0.7928 1.6970 0.7933 1.6568 0.8000 3.6281 1.0249 1.0321 1.0193 1.8163 0.7474 0.7599 0.7937 0.7915 0.8117 1.7016 0.8064 1.6863 0.7941 0.7890 0.7965 1.7113 0.7928 1.6970 0.7933 1.6568 0.8000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9722 0.9242 0.9142 0.7248 0.5043 0.5346 0.2359 0.2175 0.7946 0.7774 0.1650 0.6461 0.6488 0.7874 0.1572 0.7909 0.6131 0.1803 0.7263 0.7167 0.7986 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007884521 -781.620809762380 -5.72558 5.76131 0.03573 -6.95673 6.19756 -0.75916 -5.86403 5.41884 -0.44519 0.88080 2.23880 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:.4397,.5947,.4419;-.7847,1.0421,.913;1.2901,1.6749,.2263;1.0044,-.3336,1.31;.2586,-.1143,-.8822;-.0687,-1.0951,-.8527;-.1978,.4318,-1.6125;2.0675,2.93,-2.701;-1.573,-.3111,2.9421;-1.7811,-2.2346,1.9624;-.7374,1.4137,-2.646;-.0537,2.1248,-2.6422;-.4647,-2.5052,-.7905;.3095,-3.0372,-.5922;-1.5497,1.8253,-2.3408;-1.116,-2.6724,-.0546;-1.1195,-1.1468,3.0933;-.232,-.976,2.7518;1.2598,3.1546,-2.2342;1.4035,2.8722,-1.3207;-2.0854,-2.8258,1.2348;-2.2397,-3.6865,1.6267; 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 666.2484920962 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 2.114e-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 0.023 sec Total time needed 0.033 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:.4397,.5947,.4419;-.7847,1.0421,.913;1.2901,1.6749,.2263;1.0044,-.3336,1.31;.2586,-.1143,-.8822;-.0687,-1.0951,-.8527;-.1978,.4318,-1.6125;2.0675,2.93,-2.701;-1.573,-.3111,2.9421;-1.7811,-2.2346,1.9624;-.7374,1.4137,-2.646;-.0537,2.1248,-2.6422;-.4647,-2.5052,-.7905;.3095,-3.0372,-.5922;-1.5497,1.8253,-2.3408;-1.116,-2.6724,-.0546;-1.1195,-1.1468,3.0933;-.232,-.976,2.7518;1.2598,3.1546,-2.2342;1.4035,2.8722,-1.3207;-2.0854,-2.8258,1.2348;-2.2397,-3.6865,1.6267; -781.68881282 666.24849210 -1447.93730492 -2411.54584172 963.60853681 -1558.70285780 777.01404497 2.00601632 46.000011009238 46.000011009238 92.000022018476 -49.233047686049 -4.185625674248 -53.418673360297 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 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-11.9435 -11.7469 -11.4370 -11.1979 -10.7991 -10.6539 -10.5084 -10.3920 -10.2783 2.7652 3.0330 3.8835 3.9977 4.3645 5.7458 6.0224 6.6750 7.6533 7.8242 8.0589 8.5673 8.8128 9.2531 9.9721 10.5636 11.3864 13.1619 14.0439 15.0888 21.7460 22.2812 22.6498 22.8019 23.3549 23.6617 23.8319 24.6748 24.8499 25.4984 25.6739 26.1685 26.4029 26.7834 27.1668 27.9264 28.1232 28.6512 29.6475 30.2138 30.4471 30.9636 31.1005 31.3591 31.5736 32.0100 32.3679 32.5535 32.7621 33.0420 33.2808 33.6337 33.8065 33.8654 34.3403 34.9400 35.2233 35.6695 36.5649 37.0021 37.3979 37.6641 38.4296 39.8398 40.5090 41.4234 41.9634 45.2741 45.8141 46.0861 46.9278 47.4524 47.5031 47.7094 47.7824 47.9087 48.0278 48.1082 48.2183 48.2975 48.5338 48.5726 48.6476 48.9145 49.0848 49.1247 49.4635 49.5759 49.6827 51.9046 52.0445 52.6715 52.8347 53.2956 53.7069 55.1214 56.6136 59.9622 65.7042 66.1212 66.6268 67.5000 67.9590 68.7307 69.2794 69.5614 69.9966 72.7737 72.9993 73.7803 74.5358 75.9536 76.8254 79.8937 82.1109 88.3648 89.0359 89.2903 270.3850 687.4583 688.4189 691.9076 693.6424 695.3751 698.1588 890.6386 891.3217 899.4299 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 0.727299 -0.383895 -0.382115 -0.390613 -0.813692 0.523280 0.512731 0.433001 0.443631 0.461515 -0.860230 0.465609 -0.872222 0.432928 0.439325 0.478954 -0.845550 0.462532 -0.845602 0.463991 -0.876540 0.425663 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 4.2727 9.3839 9.3821 9.3906 8.8137 0.4767 0.4873 0.5670 0.5564 0.5385 8.8602 0.5344 8.8722 0.5671 0.5607 0.5210 8.8456 0.5375 8.8456 0.5360 8.8765 0.5743 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 0.7273 -0.3839 -0.3821 -0.3906 -0.8137 0.5233 0.5127 0.4330 0.4436 0.4615 -0.8602 0.4656 -0.8722 0.4329 0.4393 0.4790 -0.8456 0.4625 -0.8456 0.4640 -0.8765 0.4257 3.6279 1.0253 1.0320 1.0191 1.8162 0.7474 0.7598 0.7937 0.7914 0.8116 1.7017 0.8063 1.6863 0.7942 0.7890 0.7966 1.7110 0.7928 1.6968 0.7933 1.6570 0.8001 3.6279 1.0253 1.0320 1.0191 1.8162 0.7474 0.7598 0.7937 0.7914 0.8116 1.7017 0.8063 1.6863 0.7942 0.7890 0.7966 1.7110 0.7928 1.6968 0.7933 1.6570 0.8001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9731 0.9239 0.9134 0.7249 0.5044 0.5343 0.2359 0.2177 0.7946 0.7778 0.1650 0.6460 0.6487 0.7874 0.1572 0.7909 0.6130 0.1805 0.7256 0.7164 0.7987 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007885135 -781.620810351188 -5.70127 5.74032 0.03905 -6.96698 6.20735 -0.75963 -5.86574 5.42037 -0.44536 0.88142 2.24040 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:.4348,.5979,.4422;-.7894,1.0462,.9109;1.2871,1.6769,.2279;.9974,-.3309,1.3124;.2566,-.1121,-.8818;-.0696,-1.0933,-.8532;-.1992,.4332,-1.6132;2.07,2.9244,-2.6996;-1.5703,-.3164,2.9574;-1.7818,-2.2337,1.9627;-.7356,1.4134,-2.6493;-.0514,2.1242,-2.6447;-.4657,-2.5034,-.7923;.3083,-3.0361,-.5957;-1.5482,1.8246,-2.3442;-1.1157,-2.6713,-.0554;-1.1146,-1.1515,3.0945;-.2314,-.9752,2.7471;1.2622,3.1512,-2.2342;1.4047,2.8697,-1.3202;-2.0826,-2.8259,1.2347;-2.2358,-3.6866,1.6267; 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 666.3200904478 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 2.113e-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 0.018 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:.4348,.5979,.4422;-.7894,1.0462,.9109;1.2871,1.6769,.2279;.9974,-.3309,1.3124;.2566,-.1121,-.8818;-.0696,-1.0933,-.8532;-.1992,.4332,-1.6132;2.07,2.9244,-2.6996;-1.5703,-.3164,2.9574;-1.7818,-2.2337,1.9627;-.7356,1.4134,-2.6493;-.0514,2.1242,-2.6447;-.4657,-2.5034,-.7923;.3083,-3.0361,-.5957;-1.5482,1.8246,-2.3442;-1.1157,-2.6713,-.0554;-1.1146,-1.1515,3.0945;-.2314,-.9752,2.7471;1.2622,3.1512,-2.2342;1.4047,2.8697,-1.3202;-2.0826,-2.8259,1.2347;-2.2358,-3.6866,1.6267; -781.68882451 666.32009045 -1448.00891496 -2411.68755143 963.67863647 -1558.70979957 777.02097506 2.00600737 46.000014560708 46.000014560708 92.000029121415 -49.233998454347 -4.185754169169 -53.419752623517 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 -681.6760 -681.6208 -681.4084 -531.2597 -530.9060 -530.9010 -530.8174 -530.6506 -530.4451 -192.2410 -35.6154 -34.3998 -34.2086 -31.6503 -31.0970 -30.8945 -30.7064 -30.5275 -30.1882 -17.7900 -17.7289 -16.8857 -16.8279 -16.6911 -16.4413 -16.3420 -15.8890 -15.1871 -15.0279 -13.7634 -13.3400 -13.1581 -12.9094 -12.6925 -12.4864 -12.3170 -12.1603 -11.9425 -11.7453 -11.4368 -11.1968 -10.7994 -10.6528 -10.5066 -10.3949 -10.2757 2.7687 3.0366 3.8871 3.9993 4.3699 5.7507 6.0442 6.6800 7.6533 7.8272 8.0618 8.5786 8.8151 9.2612 9.9772 10.5673 11.3879 13.1681 14.0377 15.0876 21.7520 22.2802 22.6477 22.8024 23.3528 23.6618 23.8297 24.6674 24.8531 25.4999 25.6761 26.1700 26.4073 26.7816 27.1709 27.9307 28.1317 28.6489 29.6467 30.2272 30.4501 30.9712 31.1023 31.3626 31.5888 32.0061 32.3750 32.5636 32.7651 33.0446 33.2866 33.6371 33.8091 33.8816 34.3459 34.9399 35.2339 35.6673 36.5610 36.9883 37.4021 37.6645 38.3826 39.8438 40.5137 41.4302 41.9674 45.2722 45.8151 46.0863 46.9337 47.4547 47.5074 47.7087 47.7802 47.9093 48.0275 48.1087 48.2161 48.2971 48.5355 48.5738 48.6492 48.9178 49.0900 49.1309 49.4791 49.5766 49.6883 51.9083 52.0433 52.6680 52.8339 53.3005 53.7106 55.1068 56.6038 59.9649 65.7602 66.1423 66.6296 67.5124 67.9626 68.7409 69.2825 69.5617 70.0000 72.8627 73.0067 73.7874 74.5608 75.9697 76.8450 79.9043 82.1049 88.3723 89.0333 89.2893 270.3863 687.4794 688.4352 691.9229 693.6489 695.3835 698.1632 890.6413 891.3131 899.4244 -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 0.727494 -0.383087 -0.382160 -0.391190 -0.813774 0.523243 0.512622 0.433009 0.443373 0.461784 -0.860200 0.465679 -0.872248 0.432865 0.439314 0.479041 -0.846154 0.462989 -0.845685 0.464082 -0.876672 0.425676 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 4.2725 9.3831 9.3822 9.3912 8.8138 0.4768 0.4874 0.5670 0.5566 0.5382 8.8602 0.5343 8.8722 0.5671 0.5607 0.5210 8.8462 0.5370 8.8457 0.5359 8.8767 0.5743 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 0.7275 -0.3831 -0.3822 -0.3912 -0.8138 0.5232 0.5126 0.4330 0.4434 0.4618 -0.8602 0.4657 -0.8722 0.4329 0.4393 0.4790 -0.8462 0.4630 -0.8457 0.4641 -0.8767 0.4257 3.6275 1.0263 1.0319 1.0185 1.8160 0.7475 0.7599 0.7937 0.7913 0.8114 1.7018 0.8062 1.6862 0.7942 0.7890 0.7965 1.7103 0.7928 1.6968 0.7932 1.6569 0.8001 3.6275 1.0263 1.0319 1.0185 1.8160 0.7475 0.7599 0.7937 0.7913 0.8114 1.7018 0.8062 1.6862 0.7942 0.7890 0.7965 1.7103 0.7928 1.6968 0.7932 1.6569 0.8001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9748 0.9237 0.9115 0.7249 0.5043 0.5341 0.2360 0.2181 0.7946 0.7785 0.1648 0.6459 0.6484 0.7873 0.1573 0.7910 0.6129 0.1805 0.7244 0.7162 0.7987 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007886104 -781.620803944255 -5.66592 5.70313 0.03721 -6.99031 6.23193 -0.75838 -5.86584 5.42478 -0.44106 0.87810 2.23194 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:.4182,.6089,.4437;-.8059,1.0593,.9041;1.2757,1.6853,.234;.975,-.3204,1.3204;.2505,-.1041,-.8798;-.0731,-1.0864,-.8536;-.2012,.4379,-1.6171;2.0814,2.9055,-2.6958;-1.575,-.3404,3.0284;-1.7726,-2.2353,1.9646;-.73,1.4114,-2.66;-.0432,2.1203,-2.6523;-.4702,-2.4963,-.7994;.3032,-3.0319,-.6083;-1.5434,1.8237,-2.3588;-1.1162,-2.6646,-.0589;-1.0936,-1.1711,3.1034;-.2309,-.9619,2.719;1.2723,3.1377,-2.2361;1.4079,2.8575,-1.3204;-2.076,-2.8232,1.2342;-2.2228,-3.6866,1.6217; 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 666.4067719845 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 2.108e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:.4182,.6089,.4437;-.8059,1.0593,.9041;1.2757,1.6853,.234;.975,-.3204,1.3204;.2505,-.1041,-.8798;-.0731,-1.0864,-.8536;-.2012,.4379,-1.6171;2.0814,2.9055,-2.6958;-1.575,-.3404,3.0284;-1.7726,-2.2353,1.9646;-.73,1.4114,-2.66;-.0432,2.1203,-2.6523;-.4702,-2.4963,-.7994;.3032,-3.0319,-.6083;-1.5434,1.8237,-2.3588;-1.1162,-2.6646,-.0589;-1.0936,-1.1711,3.1034;-.2309,-.9619,2.719;1.2723,3.1377,-2.2361;1.4079,2.8575,-1.3204;-2.076,-2.8232,1.2342;-2.2228,-3.6866,1.6217; -781.68889778 666.40677198 -1448.09566976 -2411.86404673 963.76837697 -1558.70575919 777.01686142 2.00601279 46.000036883001 46.000036883001 92.000073766002 -49.233541551666 -4.185926624899 -53.419468176566 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6945 -681.6254 -681.4048 -531.2587 -530.9084 -530.9011 -530.8135 -530.6414 -530.4383 -192.2473 -35.6222 -34.4066 -34.2158 -31.6501 -31.0987 -30.8847 -30.6894 -30.5192 -30.1788 -17.7843 -17.7396 -16.8908 -16.8216 -16.6973 -16.4444 -16.3259 -15.8921 -15.1869 -15.0316 -13.7636 -13.3406 -13.1527 -12.9088 -12.7000 -12.4846 -12.3155 -12.1604 -11.9459 -11.7393 -11.4396 -11.1958 -10.8013 -10.6519 -10.5057 -10.3789 -10.2712 2.7715 3.0386 3.8664 4.0009 4.3695 5.7499 6.1018 6.6994 7.6255 7.8356 8.0582 8.6204 8.8326 9.2763 9.9912 10.5772 11.3923 13.1805 14.0192 15.0864 21.7626 22.2807 22.6444 22.8202 23.3405 23.6750 23.8272 24.6476 24.8407 25.4944 25.6736 26.1596 26.4105 26.7260 27.1862 27.9270 28.1668 28.6141 29.6405 30.2781 30.4397 30.9918 31.1234 31.3694 31.6631 31.9981 32.3786 32.5840 32.7657 33.0292 33.3026 33.6378 33.8106 33.9450 34.3562 34.9326 35.2683 35.6604 36.5300 36.8817 37.4243 37.6627 38.1725 39.8456 40.5082 41.4480 41.9905 45.2597 45.8169 46.0946 46.9758 47.4691 47.5357 47.7035 47.7794 47.9100 48.0207 48.1081 48.2210 48.3052 48.5346 48.5952 48.6529 48.9230 49.1246 49.1451 49.5523 49.5895 49.7353 51.9346 52.0400 52.6659 52.8240 53.3167 53.7231 55.0423 56.5566 59.9724 65.8862 66.2091 66.6593 67.5382 67.9742 68.7619 69.2821 69.5674 69.9946 72.9830 73.0346 73.8072 74.6166 76.0023 76.8794 79.9337 82.0840 88.3832 89.0393 89.2781 270.3837 687.5520 688.4920 691.9878 693.6857 695.4304 698.1784 890.6376 891.2797 899.3969 -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 0.728604 -0.380600 -0.382332 -0.392679 -0.814199 0.523100 0.512441 0.433053 0.441580 0.462025 -0.860162 0.465865 -0.872236 0.432676 0.439444 0.479023 -0.847956 0.465147 -0.846101 0.464407 -0.876659 0.425562 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 4.2714 9.3806 9.3823 9.3927 8.8142 0.4769 0.4876 0.5669 0.5584 0.5380 8.8602 0.5341 8.8722 0.5673 0.5606 0.5210 8.8480 0.5349 8.8461 0.5356 8.8767 0.5744 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 0.7286 -0.3806 -0.3823 -0.3927 -0.8142 0.5231 0.5124 0.4331 0.4416 0.4620 -0.8602 0.4659 -0.8722 0.4327 0.4394 0.4790 -0.8480 0.4651 -0.8461 0.4644 -0.8767 0.4256 3.6255 1.0294 1.0318 1.0175 1.8152 0.7477 0.7600 0.7936 0.7916 0.8113 1.7021 0.8060 1.6862 0.7943 0.7889 0.7965 1.7077 0.7925 1.6966 0.7932 1.6571 0.8001 3.6255 1.0294 1.0318 1.0175 1.8152 0.7477 0.7600 0.7936 0.7916 0.8113 1.7021 0.8060 1.6862 0.7943 0.7889 0.7965 1.7077 0.7925 1.6966 0.7932 1.6571 0.8001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9811 0.9226 0.9040 0.7252 0.5040 0.5331 0.2365 0.2192 0.7946 0.7819 0.1654 0.6453 0.6477 0.7872 0.1579 0.7912 0.6125 0.1810 0.7175 0.7151 0.7988 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007888167 -781.620752124181 -5.54851 5.57754 0.02903 -7.07140 6.31983 -0.75157 -5.87326 5.43884 -0.43441 0.86857 2.20774 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:.4223,.6078,.444;-.8016,1.0579,.9065;1.2785,1.6844,.2323;.9812,-.3207,1.3196;.2513,-.1057,-.879;-.073,-1.0877,-.8514;-.1998,.4364,-1.616;2.0797,2.9062,-2.6957;-1.5715,-.335,3.0072;-1.7741,-2.2371,1.9645;-.7312,1.4123,-2.6576;-.045,2.1216,-2.6499;-.4698,-2.4974,-.7968;.3032,-3.0332,-.6048;-1.5448,1.8245,-2.3568;-1.1172,-2.6661,-.0575;-1.0982,-1.166,3.1006;-.2312,-.9675,2.7231;1.2708,3.142,-2.237;1.4055,2.8636,-1.3208;-2.0785,-2.826,1.235;-2.2266,-3.6889,1.6234; 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 666.3213442127 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 2.108e-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 0.018 sec Total time needed 0.028 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:.4223,.6078,.444;-.8016,1.0579,.9065;1.2785,1.6844,.2323;.9812,-.3207,1.3196;.2513,-.1057,-.879;-.073,-1.0877,-.8514;-.1998,.4364,-1.616;2.0797,2.9062,-2.6957;-1.5715,-.335,3.0072;-1.7741,-2.2371,1.9645;-.7312,1.4123,-2.6576;-.045,2.1216,-2.6499;-.4698,-2.4974,-.7968;.3032,-3.0332,-.6048;-1.5448,1.8245,-2.3568;-1.1172,-2.6661,-.0575;-1.0982,-1.166,3.1006;-.2312,-.9675,2.7231;1.2708,3.142,-2.237;1.4055,2.8636,-1.3208;-2.0785,-2.826,1.235;-2.2266,-3.6889,1.6234; -781.68887309 666.32134421 -1448.01021730 -2411.68360293 963.67338563 -1558.71087826 777.02200518 2.00600609 46.000029772146 46.000029772146 92.000059544291 -49.234123306980 -4.185894246213 -53.420017553193 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 -681.6892 -681.6262 -681.4103 -531.2627 -530.9083 -530.9018 -530.8197 -530.6488 -530.4436 -192.2482 -35.6229 -34.4057 -34.2182 -31.6525 -31.0991 -30.8931 -30.7023 -30.5259 -30.1868 -17.7899 -17.7398 -16.8877 -16.8279 -16.6949 -16.4480 -16.3408 -15.8940 -15.1906 -15.0330 -13.7660 -13.3413 -13.1591 -12.9113 -12.6992 -12.4876 -12.3192 -12.1636 -11.9478 -11.7456 -11.4416 -11.1984 -10.8019 -10.6547 -10.5080 -10.3886 -10.2769 2.7685 3.0358 3.8768 3.9991 4.3700 5.7508 6.0895 6.6917 7.6340 7.8288 8.0590 8.6092 8.8259 9.2635 9.9829 10.5722 11.3867 13.1783 14.0249 15.0861 21.7577 22.2797 22.6397 22.8144 23.3442 23.6667 23.8253 24.6519 24.8436 25.4964 25.6717 26.1647 26.4122 26.7476 27.1840 27.9293 28.1607 28.6223 29.6364 30.2656 30.4405 30.9829 31.1205 31.3702 31.6411 31.9964 32.3816 32.5737 32.7626 33.0319 33.2982 33.6341 33.8064 33.9198 34.3489 34.9304 35.2540 35.6572 36.5408 36.9090 37.4199 37.6574 38.2336 39.8492 40.5138 41.4477 41.9874 45.2612 45.8119 46.1002 46.9615 47.4612 47.5222 47.7004 47.7795 47.9060 48.0187 48.1061 48.2162 48.2980 48.5294 48.5870 48.6462 48.9216 49.1092 49.1381 49.5350 49.5806 49.7208 51.9300 52.0414 52.6679 52.8253 53.3090 53.7159 55.0526 56.5621 59.9654 65.8692 66.1826 66.6540 67.5326 67.9708 68.7535 69.2781 69.5609 69.9948 73.0052 73.0245 73.7961 74.5801 75.9816 76.8547 79.9265 82.0835 88.3826 89.0410 89.2755 270.3831 687.5372 688.4745 691.9683 693.6747 695.4092 698.1680 890.6350 891.2898 899.4042 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 0.728302 -0.381044 -0.382168 -0.392386 -0.814166 0.523197 0.512475 0.433022 0.442260 0.461829 -0.860238 0.465707 -0.872264 0.432772 0.439400 0.478996 -0.847859 0.464602 -0.845757 0.464223 -0.876565 0.425662 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 4.2717 9.3810 9.3822 9.3924 8.8142 0.4768 0.4875 0.5670 0.5577 0.5382 8.8602 0.5343 8.8723 0.5672 0.5606 0.5210 8.8479 0.5354 8.8458 0.5358 8.8766 0.5743 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 0.7283 -0.3810 -0.3822 -0.3924 -0.8142 0.5232 0.5125 0.4330 0.4423 0.4618 -0.8602 0.4657 -0.8723 0.4328 0.4394 0.4790 -0.8479 0.4646 -0.8458 0.4642 -0.8766 0.4257 3.6260 1.0289 1.0319 1.0176 1.8153 0.7476 0.7600 0.7936 0.7913 0.8114 1.7018 0.8062 1.6862 0.7943 0.7890 0.7966 1.7080 0.7927 1.6970 0.7933 1.6572 0.8001 3.6260 1.0289 1.0319 1.0176 1.8153 0.7476 0.7600 0.7936 0.7913 0.8114 1.7018 0.8062 1.6862 0.7943 0.7890 0.7966 1.7080 0.7927 1.6970 0.7933 1.6572 0.8001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9797 0.9231 0.9056 0.7249 0.5039 0.5336 0.2365 0.2187 0.7946 0.7808 0.1652 0.6456 0.6479 0.7872 0.1578 0.7911 0.6126 0.1809 0.7192 0.7156 0.7987 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007887201 -781.620774296605 -5.57886 5.60914 0.03028 -7.06982 6.30899 -0.76083 -5.87841 5.43898 -0.43942 0.87913 2.23458 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:.4226,.6093,.4456;-.8013,1.058,.9096;1.2774,1.6866,.2325;.9835,-.3186,1.3204;.2501,-.1046,-.877;-.0739,-1.0868,-.8492;-.201,.4373,-1.6138;2.0813,2.9018,-2.6953;-1.5717,-.3384,3.0101;-1.7757,-2.2387,1.9639;-.7301,1.4122,-2.6586;-.0443,2.1217,-2.6519;-.4706,-2.4961,-.7951;.302,-3.0332,-.6051;-1.5445,1.8256,-2.3615;-1.1186,-2.6668,-.0569;-1.0952,-1.1684,3.0982;-.2302,-.965,2.7187;1.2723,3.1425,-2.239;1.4047,2.8673,-1.3214;-2.0803,-2.8285,1.2351;-2.2264,-3.6917,1.6238; 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 666.2498119723 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 2.107e-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 0.015 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.4226,.6093,.4456;-.8013,1.058,.9096;1.2774,1.6866,.2325;.9835,-.3186,1.3204;.2501,-.1046,-.877;-.0739,-1.0868,-.8492;-.201,.4373,-1.6138;2.0813,2.9018,-2.6953;-1.5717,-.3384,3.0101;-1.7757,-2.2387,1.9639;-.7301,1.4122,-2.6586;-.0443,2.1217,-2.6519;-.4706,-2.4961,-.7951;.302,-3.0332,-.6051;-1.5445,1.8256,-2.3615;-1.1186,-2.6668,-.0569;-1.0952,-1.1684,3.0982;-.2302,-.965,2.7187;1.2723,3.1425,-2.239;1.4047,2.8673,-1.3214;-2.0803,-2.8285,1.2351;-2.2264,-3.6917,1.6238; -781.68887550 666.24981197 -1447.93868747 -2411.54326285 963.60457538 -1558.70945231 777.02057681 2.00600795 46.000030647403 46.000030647403 92.000061294807 -49.233984542030 -4.185876689945 -53.419861231975 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 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-11.9476 -11.7429 -11.4409 -11.1959 -10.8022 -10.6548 -10.5076 -10.3856 -10.2748 2.7685 3.0352 3.8769 3.9982 4.3692 5.7489 6.0941 6.6933 7.6331 7.8271 8.0552 8.6133 8.8298 9.2617 9.9866 10.5726 11.3856 13.1803 14.0303 15.0912 21.7615 22.2802 22.6414 22.8145 23.3441 23.6653 23.8230 24.6521 24.8441 25.4917 25.6731 26.1687 26.4163 26.7446 27.1870 27.9255 28.1584 28.6194 29.6380 30.2703 30.4406 30.9752 31.1176 31.3671 31.6518 31.9980 32.3838 32.5704 32.7625 33.0273 33.3014 33.6341 33.8073 33.9232 34.3500 34.9291 35.2550 35.6591 36.5379 36.9101 37.4231 37.6597 38.2264 39.8510 40.5136 41.4498 41.9908 45.2650 45.8133 46.1050 46.9656 47.4606 47.5237 47.7013 47.7827 47.9067 48.0202 48.1058 48.2171 48.3021 48.5322 48.5865 48.6451 48.9229 49.1136 49.1383 49.5370 49.5771 49.7290 51.9345 52.0444 52.6620 52.8323 53.3100 53.7174 55.0484 56.5597 59.9639 65.8799 66.1685 66.6626 67.5347 67.9713 68.7566 69.2730 69.5546 69.9948 73.0120 73.0150 73.7845 74.5758 75.9819 76.8516 79.9361 82.0836 88.3856 89.0473 89.2742 270.3847 687.5436 688.4747 691.9680 693.6666 695.4035 698.1668 890.6332 891.2946 899.4085 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 0.728324 -0.381152 -0.382058 -0.392329 -0.814122 0.523293 0.512535 0.433004 0.441997 0.461878 -0.860259 0.465635 -0.872384 0.432822 0.439305 0.479004 -0.847990 0.464828 -0.845605 0.464157 -0.876546 0.425664 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 4.2717 9.3812 9.3821 9.3923 8.8141 0.4767 0.4875 0.5670 0.5580 0.5381 8.8603 0.5344 8.8724 0.5672 0.5607 0.5210 8.8480 0.5352 8.8456 0.5358 8.8765 0.5743 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 0.7283 -0.3812 -0.3821 -0.3923 -0.8141 0.5233 0.5125 0.4330 0.4420 0.4619 -0.8603 0.4656 -0.8724 0.4328 0.4393 0.4790 -0.8480 0.4648 -0.8456 0.4642 -0.8765 0.4257 3.6260 1.0287 1.0321 1.0178 1.8153 0.7475 0.7600 0.7936 0.7915 0.8113 1.7017 0.8062 1.6860 0.7942 0.7890 0.7966 1.7079 0.7927 1.6971 0.7933 1.6573 0.8001 3.6260 1.0287 1.0321 1.0178 1.8153 0.7475 0.7600 0.7936 0.7915 0.8113 1.7017 0.8062 1.6860 0.7942 0.7890 0.7966 1.7079 0.7927 1.6971 0.7933 1.6573 0.8001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9797 0.9236 0.9053 0.7249 0.5038 0.5339 0.2364 0.2183 0.7946 0.7811 0.1651 0.6456 0.6482 0.7873 0.1576 0.7911 0.6124 0.1810 0.7186 0.7159 0.7987 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.007885049 -781.620775073052 -5.58633 5.61172 0.02539 -7.08100 6.31915 -0.76185 -5.89009 5.44964 -0.44046 0.88038 2.23774 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:.4226,.6093,.4456;-.8013,1.058,.9096;1.2774,1.6866,.2325;.9835,-.3186,1.3204;.2501,-.1046,-.877;-.0739,-1.0868,-.8492;-.201,.4373,-1.6138;2.0813,2.9018,-2.6953;-1.5717,-.3384,3.0101;-1.7757,-2.2387,1.9639;-.7301,1.4122,-2.6586;-.0443,2.1217,-2.6519;-.4706,-2.4961,-.7951;.302,-3.0332,-.6051;-1.5445,1.8256,-2.3615;-1.1186,-2.6668,-.0569;-1.0952,-1.1684,3.0982;-.2302,-.965,2.7187;1.2723,3.1425,-2.239;1.4047,2.8673,-1.3214;-2.0803,-2.8285,1.2351;-2.2264,-3.6917,1.6238; 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 666.2498119723 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 2.107e-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 0.024 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:.4226,.6093,.4456;-.8013,1.058,.9096;1.2774,1.6866,.2325;.9835,-.3186,1.3204;.2501,-.1046,-.877;-.0739,-1.0868,-.8492;-.201,.4373,-1.6138;2.0813,2.9018,-2.6953;-1.5717,-.3384,3.0101;-1.7757,-2.2387,1.9639;-.7301,1.4122,-2.6586;-.0443,2.1217,-2.6519;-.4706,-2.4961,-.7951;.302,-3.0332,-.6051;-1.5445,1.8256,-2.3615;-1.1186,-2.6668,-.0569;-1.0952,-1.1684,3.0982;-.2302,-.965,2.7187;1.2723,3.1425,-2.239;1.4047,2.8673,-1.3214;-2.0803,-2.8285,1.2351;-2.2264,-3.6917,1.6238; -781.68886569 666.24981197 -1447.93867766 -2411.54268204 963.60400438 -1558.70883542 777.01996973 2.00600872 46.000030647679 46.000030647679 92.000061295358 -49.233966438277 -4.185875874959 -53.419842313236 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 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89.0469 89.2740 270.3845 687.5450 688.4762 691.9700 693.6675 695.4039 698.1667 890.6325 891.2941 899.4082 -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 0.728328 -0.381140 -0.382058 -0.392352 -0.814124 0.523296 0.512536 0.433002 0.441952 0.461872 -0.860246 0.465630 -0.872395 0.432828 0.439298 0.479007 -0.847890 0.464794 -0.845603 0.464156 -0.876557 0.425665 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 4.2717 9.3811 9.3821 9.3924 8.8141 0.4767 0.4875 0.5670 0.5580 0.5381 8.8602 0.5344 8.8724 0.5672 0.5607 0.5210 8.8479 0.5352 8.8456 0.5358 8.8766 0.5743 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 0.7283 -0.3811 -0.3821 -0.3924 -0.8141 0.5233 0.5125 0.4330 0.4420 0.4619 -0.8602 0.4656 -0.8724 0.4328 0.4393 0.4790 -0.8479 0.4648 -0.8456 0.4642 -0.8766 0.4257 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