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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.443,-.4399,-.0201;-.8208,-.468,-.6821;1.1232,.7026,-.36;.2168,-.5371,1.3486;1.2356,-1.6111,-.4831;-1.9719,.4777,-.254;2.3203,-1.5006,-.9719;4.9074,1.2225,-.4348;-.9712,.7052,2.5358;-5.6837,1.0086,-.3982;3.4053,-1.3688,-1.4377;3.4316,-1.5416,-2.3854;-2.6482,1.0566,.198;-2.3897,1.1259,1.2016;3.7649,-.4343,-1.2663;-3.5989,.7331,.0483;-1.815,1.1765,2.5448;-2.3112,.8623,3.3059;4.1706,1.0213,-1.0183;3.4216,1.5507,-.7252;-5.0636,.3311,-.1139;-5.3258,-.4863,-.5447;1.0915,-2.4299,.0028; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.8026434668 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 1.925e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.093 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.443,-.4399,-.0201;-.8208,-.468,-.6821;1.1232,.7026,-.36;.2168,-.5371,1.3486;1.2356,-1.6111,-.4831;-1.9719,.4777,-.254;2.3203,-1.5006,-.9719;4.9074,1.2225,-.4348;-.9712,.7052,2.5358;-5.6837,1.0086,-.3982;3.4053,-1.3688,-1.4377;3.4316,-1.5416,-2.3854;-2.6482,1.0566,.198;-2.3897,1.1259,1.2016;3.7649,-.4343,-1.2663;-3.5989,.7331,.0483;-1.815,1.1765,2.5448;-2.3112,.8623,3.3059;4.1706,1.0213,-1.0183;3.4216,1.5507,-.7252;-5.0636,.3311,-.1139;-5.3258,-.4863,-.5447;1.0915,-2.4299,.0028; -782.04903151 651.80264347 -1433.85167497 -2369.54396770 935.69229273 -1559.38125265 777.33222114 2.00606795 45.999970574160 45.999970574160 91.999941148319 -49.271248407876 -4.188606146681 -53.459854554557 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4577 -685.1153 -684.9480 -535.7675 -535.1674 -535.1245 -534.8556 -534.7634 -534.5502 -195.8190 -39.2231 -37.9848 -37.8230 -36.2320 -35.6258 -35.0820 -34.7581 -34.6143 -34.3119 -22.0937 -21.7890 -21.4938 -21.1509 -21.0602 -20.9179 -20.6196 -20.3520 -19.5973 -18.8966 -18.5987 -17.6668 -17.3605 -16.6546 -16.5056 -16.3816 -16.2917 -16.0216 -15.7196 -15.6683 -15.3864 -15.0017 -14.9312 -14.8706 -14.5781 -14.4306 -14.3140 -0.8276 -0.5305 -0.2005 0.3323 0.8054 1.6737 1.8702 2.1802 2.3189 4.1980 4.3567 4.5130 5.0039 5.6847 5.9471 6.2801 6.9965 8.4888 8.8954 10.3727 11.4497 16.6684 17.8580 18.2415 18.5775 18.6920 19.2545 19.8049 20.3820 20.7380 20.8537 21.4980 22.0528 22.2483 22.5462 22.7902 22.9398 23.2514 23.8373 23.9759 25.0571 25.7215 26.3649 26.7952 27.2735 27.4872 28.0544 28.1772 28.4860 28.4911 29.1396 29.2267 29.7138 30.0130 30.2538 30.5926 31.0157 31.1883 31.5608 32.0322 32.6139 33.1766 33.9503 34.1127 34.9925 36.0247 37.0459 37.1480 39.5693 41.7433 41.8247 42.1297 42.6950 42.9946 43.4685 43.6512 43.8328 43.8683 43.9658 44.0586 44.2197 44.3339 44.5065 44.7057 45.2689 45.4415 45.6416 45.8157 45.9793 46.6130 46.8921 47.3171 47.7164 48.5288 48.8736 49.6052 49.8112 52.3729 57.1414 60.7186 61.0506 61.5396 61.7907 62.6428 64.3712 65.0561 66.7170 67.9205 68.3362 68.8033 69.7817 70.1812 72.9865 73.8717 75.6093 78.1442 78.6942 83.9754 85.3254 85.7777 267.0553 683.6465 684.1071 686.9785 689.9437 693.0932 693.9971 886.5896 887.3304 895.3271 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765453 -0.404954 -0.364476 -0.385564 -0.763692 0.526521 0.545201 0.464374 0.481320 0.471513 -0.859066 0.476546 -0.876778 0.514984 0.505892 0.511162 -0.837189 0.465853 -0.828766 0.469115 -0.829150 0.469141 0.482561 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2345 9.4050 9.3645 9.3856 8.7637 0.4735 0.4548 0.5356 0.5187 0.5285 8.8591 0.5235 8.8768 0.4850 0.4941 0.4888 8.8372 0.5341 8.8288 0.5309 8.8291 0.5309 0.5174 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 1.0000 0.7655 -0.4050 -0.3645 -0.3856 -0.7637 0.5265 0.5452 0.4644 0.4813 0.4715 -0.8591 0.4765 -0.8768 0.5150 0.5059 0.5112 -0.8372 0.4659 -0.8288 0.4691 -0.8291 0.4691 0.4826 3.5545 1.0070 1.0470 1.0266 1.8736 0.7453 0.7037 0.7682 0.7715 0.7616 1.7259 0.7590 1.7176 0.7571 0.7687 0.7669 1.7373 0.7678 1.7379 0.7715 1.7385 0.7640 0.7521 3.5545 1.0070 1.0470 1.0266 1.8736 0.7453 0.7037 0.7682 0.7715 0.7616 1.7259 0.7590 1.7176 0.7571 0.7687 0.7669 1.7373 0.7678 1.7379 0.7715 1.7385 0.7640 0.7521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8092 0.9898 0.9336 0.7604 0.1576 0.3346 0.7381 0.5808 0.3609 0.7663 0.7133 0.7602 0.7548 0.5606 0.5209 0.5574 0.2340 0.2030 0.2039 0.7653 0.7500 0.7623 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007385939 -781.983911834680 -3.93020 2.51107 -1.41914 1.81115 -2.28346 -0.47231 -0.20426 0.24829 0.04403 1.49632 3.80333 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4426,-.4391,-.0199;-.8212,-.4664,-.681;1.1238,.7027,-.3607;.2183,-.5353,1.3488;1.2337,-1.6123,-.4842;-1.9712,.4797,-.2535;2.3198,-1.5025,-.9708;4.9077,1.221,-.4365;-.9711,.7056,2.5375;-5.6828,1.0067,-.401;3.4037,-1.3689,-1.438;3.429,-1.5397,-2.3863;-2.6479,1.0584,.1982;-2.3896,1.1278,1.2018;3.7635,-.4345,-1.2659;-3.598,.7336,.0491;-1.8155,1.1758,2.5459;-2.3121,.8611,3.3066;4.1699,1.0209,-1.0191;3.4224,1.5509,-.724;-5.0624,.3298,-.1146;-5.3225,-.4888,-.5461;1.0916,-2.4299,.004; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.8153794125 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 1.927e-02 Time for diagonalization 0.006 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 0.022 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4426,-.4391,-.0199;-.8212,-.4664,-.681;1.1238,.7027,-.3607;.2183,-.5353,1.3488;1.2337,-1.6123,-.4842;-1.9712,.4797,-.2535;2.3198,-1.5025,-.9708;4.9077,1.221,-.4365;-.9711,.7056,2.5375;-5.6828,1.0067,-.401;3.4037,-1.3689,-1.438;3.429,-1.5397,-2.3863;-2.6479,1.0584,.1982;-2.3896,1.1278,1.2018;3.7635,-.4345,-1.2659;-3.598,.7336,.0491;-1.8155,1.1758,2.5459;-2.3121,.8611,3.3066;4.1699,1.0209,-1.0191;3.4224,1.5509,-.724;-5.0624,.3298,-.1146;-5.3225,-.4888,-.5461;1.0916,-2.4299,.004; -782.04903555 651.81537941 -1433.86441496 -2369.56887362 935.70445866 -1559.37956116 777.33052561 2.00607015 45.999970377079 45.999970377079 91.999940754157 -49.270955642794 -4.188573223822 -53.459528866615 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.3614 -16.6550 -16.5081 -16.3848 -16.2943 -16.0236 -15.7235 -15.6689 -15.3875 -15.0033 -14.9295 -14.8676 -14.5770 -14.4289 -14.3154 -0.8315 -0.5304 -0.2025 0.3337 0.8061 1.6680 1.8697 2.1806 2.3172 4.1966 4.3554 4.5110 5.0019 5.6829 5.9449 6.2823 6.9939 8.4737 8.9034 10.3684 11.4501 16.6675 17.8663 18.2456 18.5702 18.6907 19.2538 19.8032 20.3759 20.7395 20.8517 21.4967 22.0509 22.2409 22.5505 22.7923 22.9429 23.2491 23.8361 23.9780 25.0570 25.7206 26.3711 26.7945 27.2759 27.4889 28.0543 28.1764 28.4806 28.4882 29.1349 29.2302 29.7116 30.0167 30.2538 30.5933 31.0166 31.1909 31.5592 32.0318 32.6102 33.1776 33.9505 34.1080 34.9858 36.0294 37.0151 37.1367 39.5713 41.7387 41.8280 42.1272 42.6930 42.9937 43.4676 43.6510 43.8361 43.8671 43.9667 44.0596 44.2183 44.3330 44.5044 44.7043 45.2704 45.4494 45.6428 45.8164 45.9768 46.6084 46.8897 47.3136 47.7186 48.5329 48.8782 49.6098 49.8124 52.3672 57.1084 60.7127 61.0332 61.5431 61.7888 62.6406 64.3877 65.0459 66.7068 67.8958 68.3342 68.8119 69.7765 70.1818 72.9931 73.8741 75.6179 78.1199 78.6941 83.9908 85.3295 85.7713 267.0473 683.6423 684.1068 686.9724 689.9474 693.0891 693.9966 886.5942 887.3338 895.3295 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765544 -0.404630 -0.364472 -0.385237 -0.764225 0.526549 0.545095 0.464307 0.481300 0.471538 -0.859093 0.476572 -0.876660 0.515026 0.505890 0.511092 -0.837290 0.465874 -0.828653 0.469107 -0.829153 0.469135 0.482383 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2345 9.4046 9.3645 9.3852 8.7642 0.4735 0.4549 0.5357 0.5187 0.5285 8.8591 0.5234 8.8767 0.4850 0.4941 0.4889 8.8373 0.5341 8.8287 0.5309 8.8292 0.5309 0.5176 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 1.0000 0.7655 -0.4046 -0.3645 -0.3852 -0.7642 0.5265 0.5451 0.4643 0.4813 0.4715 -0.8591 0.4766 -0.8767 0.5150 0.5059 0.5111 -0.8373 0.4659 -0.8287 0.4691 -0.8292 0.4691 0.4824 3.5544 1.0074 1.0470 1.0270 1.8731 0.7453 0.7038 0.7683 0.7715 0.7616 1.7258 0.7590 1.7179 0.7571 0.7687 0.7670 1.7372 0.7678 1.7381 0.7714 1.7385 0.7640 0.7523 3.5544 1.0074 1.0470 1.0270 1.8731 0.7453 0.7038 0.7683 0.7715 0.7616 1.7258 0.7590 1.7179 0.7571 0.7687 0.7670 1.7372 0.7678 1.7381 0.7714 1.7385 0.7640 0.7523 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8096 0.9899 0.9342 0.7592 0.1576 0.3349 0.7383 0.5807 0.3608 0.7664 0.7134 0.7601 0.7547 0.5606 0.5212 0.5575 0.2337 0.2030 0.2040 0.7653 0.7500 0.7623 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007386125 -781.983922452962 -3.92875 2.51217 -1.41658 1.80282 -2.27486 -0.47204 -0.20305 0.24985 0.04680 1.49389 3.79717 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4405,-.4362,-.0191;-.824,-.4607,-.6758;1.1247,.703,-.3632;.2244,-.5302,1.3498;1.2257,-1.6156,-.4894;-1.9681,.4887,-.251;2.3133,-1.5025,-.974;4.9096,1.215,-.4421;-.972,.7079,2.5452;-5.6792,.9962,-.4117;3.3977,-1.3701,-1.4383;3.4218,-1.537,-2.3877;-2.646,1.0668,.2005;-2.391,1.1296,1.2046;3.7583,-.4358,-1.2662;-3.5946,.7394,.0488;-1.8183,1.1743,2.5518;-2.3157,.8583,3.3112;4.1684,1.0182,-1.0212;3.4255,1.5507,-.7202;-5.0564,.3239,-.118;-5.307,-.4985,-.5511;1.0944,-2.429,.0088; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.8607472497 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 1.926e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.050 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4405,-.4362,-.0191;-.824,-.4607,-.6758;1.1247,.703,-.3632;.2244,-.5302,1.3498;1.2257,-1.6156,-.4894;-1.9681,.4887,-.251;2.3133,-1.5025,-.974;4.9096,1.215,-.4421;-.972,.7079,2.5452;-5.6792,.9962,-.4117;3.3977,-1.3701,-1.4383;3.4218,-1.537,-2.3877;-2.646,1.0668,.2005;-2.391,1.1296,1.2046;3.7583,-.4358,-1.2662;-3.5946,.7394,.0488;-1.8183,1.1743,2.5518;-2.3157,.8583,3.3112;4.1684,1.0182,-1.0212;3.4255,1.5507,-.7202;-5.0564,.3239,-.118;-5.307,-.4985,-.5511;1.0944,-2.429,.0088; -782.04901827 651.86074725 -1433.90976552 -2369.65252329 935.74275777 -1559.37654858 777.32753031 2.00607400 45.999969759946 45.999969759946 91.999939519891 -49.270278025340 -4.188488321587 -53.458766346927 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4826 -685.1289 -684.9491 -535.7787 -535.1677 -535.1309 -534.8536 -534.7441 -534.5558 -195.8270 -39.2450 -38.0127 -37.8293 -36.2443 -35.6206 -35.0642 -34.7562 -34.6062 -34.3015 -22.0964 -21.7918 -21.4675 -21.1342 -21.0437 -20.8992 -20.6234 -20.3527 -19.6030 -18.9128 -18.6095 -17.6746 -17.3653 -16.6572 -16.5161 -16.3968 -16.3024 -16.0316 -15.7374 -15.6716 -15.3929 -15.0095 -14.9260 -14.8616 -14.5764 -14.4183 -14.3200 -0.8401 -0.5315 -0.2085 0.3364 0.8082 1.6562 1.8680 2.1785 2.3090 4.1981 4.3465 4.5071 4.9923 5.6748 5.9318 6.2865 7.0088 8.4227 8.9299 10.3623 11.4566 16.6639 17.8991 18.2638 18.5625 18.6772 19.2492 19.8009 20.3725 20.7443 20.8465 21.4918 22.0505 22.2264 22.5594 22.7981 22.9480 23.2487 23.8308 23.9761 25.0541 25.7147 26.3825 26.7874 27.2819 27.4911 28.0470 28.1644 28.4687 28.4759 29.1166 29.2437 29.6989 30.0408 30.2643 30.5989 31.0094 31.2027 31.5650 32.0282 32.5990 33.1823 33.9477 34.0923 34.9547 36.0311 36.9064 37.1062 39.5763 41.7304 41.8331 42.1090 42.6828 42.9898 43.4602 43.6471 43.8404 43.8629 43.9645 44.0614 44.2140 44.3305 44.4992 44.7021 45.2715 45.4728 45.6504 45.8255 45.9711 46.5934 46.8920 47.3090 47.7311 48.5430 48.8783 49.6297 49.8248 52.3475 57.0048 60.6763 61.0001 61.5436 61.7788 62.6496 64.4552 65.0496 66.6883 67.8535 68.3292 68.8232 69.7544 70.1781 73.0035 73.8783 75.6367 78.0406 78.6904 84.0485 85.3448 85.7499 267.0226 683.6354 684.1075 686.9539 689.9555 693.0845 694.0333 886.6092 887.3454 895.3413 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765755 -0.403606 -0.364640 -0.384088 -0.765920 0.526668 0.544725 0.464211 0.481125 0.471473 -0.858858 0.476472 -0.876057 0.514818 0.505782 0.510804 -0.837240 0.465912 -0.828446 0.469105 -0.828896 0.469020 0.481880 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2342 9.4036 9.3646 9.3841 8.7659 0.4733 0.4553 0.5358 0.5189 0.5285 8.8589 0.5235 8.8761 0.4852 0.4942 0.4892 8.8372 0.5341 8.8284 0.5309 8.8289 0.5310 0.5181 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 1.0000 0.7658 -0.4036 -0.3646 -0.3841 -0.7659 0.5267 0.5447 0.4642 0.4811 0.4715 -0.8589 0.4765 -0.8761 0.5148 0.5058 0.5108 -0.8372 0.4659 -0.8284 0.4691 -0.8289 0.4690 0.4819 3.5542 1.0086 1.0468 1.0286 1.8710 0.7450 0.7043 0.7683 0.7714 0.7616 1.7260 0.7591 1.7189 0.7574 0.7687 0.7674 1.7370 0.7677 1.7383 0.7714 1.7388 0.7641 0.7527 3.5542 1.0086 1.0468 1.0286 1.8710 0.7450 0.7043 0.7683 0.7714 0.7616 1.7260 0.7591 1.7189 0.7574 0.7687 0.7674 1.7370 0.7677 1.7383 0.7714 1.7388 0.7641 0.7527 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8106 0.9897 0.9366 0.7558 0.1578 0.3356 0.7388 0.5804 0.3607 0.7665 0.7142 0.7602 0.7549 0.5606 0.5222 0.5578 0.2330 0.2030 0.2042 0.7653 0.7502 0.7624 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007386647 -781.983933898129 -3.91796 2.51223 -1.40574 1.77594 -2.24592 -0.46998 -0.20916 0.25786 0.04870 1.48302 3.76953 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4403,-.4357,-.0194;-.8248,-.4586,-.675;1.1257,.7026,-.3639;.2253,-.5296,1.3495;1.2236,-1.6162,-.4904;-1.9671,.4916,-.2495;2.3118,-1.5034,-.9739;4.9109,1.2134,-.4437;-.9729,.7078,2.5477;-5.6779,.9923,-.4155;3.3958,-1.3701,-1.4392;3.4189,-1.5363,-2.3887;-2.6458,1.0694,.2014;-2.3904,1.1349,1.2051;3.7565,-.4359,-1.2667;-3.5937,.739,.0511;-1.8193,1.1738,2.5539;-2.3175,.8565,3.3124;4.1686,1.0175,-1.0218;3.4263,1.5506,-.7196;-5.0544,.3217,-.12;-5.3023,-.501,-.5528;1.0946,-2.4279,.0114; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.8674375017 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 1.927e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.068 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4403,-.4357,-.0194;-.8248,-.4586,-.675;1.1257,.7026,-.3639;.2253,-.5296,1.3495;1.2236,-1.6162,-.4904;-1.9671,.4916,-.2495;2.3118,-1.5034,-.9739;4.9109,1.2134,-.4437;-.9729,.7078,2.5477;-5.6779,.9923,-.4155;3.3958,-1.3701,-1.4392;3.4189,-1.5363,-2.3887;-2.6458,1.0694,.2014;-2.3904,1.1349,1.2051;3.7565,-.4359,-1.2667;-3.5937,.739,.0511;-1.8193,1.1738,2.5539;-2.3175,.8565,3.3124;4.1686,1.0175,-1.0218;3.4263,1.5506,-.7196;-5.0544,.3217,-.12;-5.3023,-.501,-.5528;1.0946,-2.4279,.0114; -782.04902027 651.86743750 -1433.91645777 -2369.66231172 935.74585395 -1559.37742709 777.32840681 2.00607287 45.999970638437 45.999970638437 91.999941276875 -49.270414280840 -4.188491858002 -53.458906138842 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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69.7492 70.1755 73.0101 73.8844 75.6529 78.0317 78.6858 84.0479 85.3459 85.7492 267.0197 683.6394 684.1049 686.9476 689.9594 693.0769 694.0344 886.6115 887.3439 895.3393 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765627 -0.403607 -0.364659 -0.384012 -0.765786 0.526749 0.544667 0.464225 0.481051 0.471480 -0.858907 0.476478 -0.876128 0.514983 0.505794 0.510858 -0.837363 0.465932 -0.828456 0.469112 -0.828883 0.468988 0.481856 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2344 9.4036 9.3647 9.3840 8.7658 0.4733 0.4553 0.5358 0.5189 0.5285 8.8589 0.5235 8.8761 0.4850 0.4942 0.4891 8.8374 0.5341 8.8285 0.5309 8.8289 0.5310 0.5181 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 1.0000 0.7656 -0.4036 -0.3647 -0.3840 -0.7658 0.5267 0.5447 0.4642 0.4811 0.4715 -0.8589 0.4765 -0.8761 0.5150 0.5058 0.5109 -0.8374 0.4659 -0.8285 0.4691 -0.8289 0.4690 0.4819 3.5544 1.0086 1.0468 1.0287 1.8713 0.7449 0.7043 0.7683 0.7715 0.7616 1.7259 0.7591 1.7191 0.7574 0.7687 0.7673 1.7368 0.7677 1.7383 0.7714 1.7388 0.7641 0.7527 3.5544 1.0086 1.0468 1.0287 1.8713 0.7449 0.7043 0.7683 0.7715 0.7616 1.7259 0.7591 1.7191 0.7574 0.7687 0.7673 1.7368 0.7677 1.7383 0.7714 1.7388 0.7641 0.7527 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8104 0.9897 0.9369 0.7558 0.1580 0.3358 0.7388 0.5802 0.3606 0.7665 0.7144 0.7602 0.7549 0.5606 0.5225 0.5577 0.2326 0.2031 0.2041 0.7652 0.7502 0.7624 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007386418 -781.983939283832 -3.91561 2.51334 -1.40227 1.77093 -2.24063 -0.46970 -0.20466 0.25676 0.05210 1.47976 3.76125 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.44,-.4345,-.0208;-.8269,-.4514,-.6746;1.1288,.7019,-.3652;.2254,-.5292,1.348;1.2178,-1.617,-.4923;-1.9641,.5008,-.2454;2.3066,-1.5051,-.9745;4.9154,1.2086,-.4483;-.9763,.7087,2.5565;-5.6742,.9791,-.4262;3.3899,-1.3703,-1.4431;3.41,-1.5351,-2.3925;-2.6443,1.0773,.2056;-2.3917,1.1382,1.2099;3.7518,-.4368,-1.2691;-3.5909,.7441,.0514;-1.8228,1.1743,2.5613;-2.3221,.855,3.3181;4.1697,1.0149,-1.023;3.4291,1.5499,-.7187;-5.047,.3151,-.1262;-5.2861,-.509,-.5571;1.0946,-2.4232,.0199; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.8879910795 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 1.930e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.44,-.4345,-.0208;-.8269,-.4514,-.6746;1.1288,.7019,-.3652;.2254,-.5292,1.348;1.2178,-1.617,-.4923;-1.9641,.5008,-.2454;2.3066,-1.5051,-.9745;4.9154,1.2086,-.4483;-.9763,.7087,2.5565;-5.6742,.9791,-.4262;3.3899,-1.3703,-1.4431;3.41,-1.5351,-2.3925;-2.6443,1.0773,.2056;-2.3917,1.1382,1.2099;3.7518,-.4368,-1.2691;-3.5909,.7441,.0514;-1.8228,1.1743,2.5613;-2.3221,.855,3.3181;4.1697,1.0149,-1.023;3.4291,1.5499,-.7187;-5.047,.3151,-.1262;-5.2861,-.509,-.5571;1.0946,-2.4232,.0199; -782.04902180 651.88799108 -1433.93701288 -2369.69830416 935.76129128 -1559.38278008 777.33375828 2.00606594 45.999970915867 45.999970915867 91.999941831733 -49.271029857068 -4.188521236691 -53.459551093760 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.3696 -16.6579 -16.5218 -16.4044 -16.3003 -16.0345 -15.7405 -15.6690 -15.3934 -15.0113 -14.9333 -14.8646 -14.5765 -14.4292 -14.3168 -0.8327 -0.5297 -0.2107 0.3343 0.8100 1.6710 1.8696 2.1771 2.2954 4.1956 4.3401 4.4991 4.9761 5.6820 5.9284 6.2987 6.9918 8.4345 8.9164 10.3618 11.4566 16.6661 17.9218 18.2765 18.5571 18.6744 19.2614 19.7977 20.3572 20.7428 20.8424 21.5003 22.0700 22.2491 22.5475 22.7918 22.9414 23.2432 23.8332 23.9693 25.0364 25.7101 26.4112 26.7749 27.2887 27.5042 28.0508 28.1717 28.4662 28.4819 29.1062 29.2447 29.6857 30.0413 30.2717 30.6062 31.0207 31.2152 31.5681 32.0197 32.5984 33.1819 33.9240 34.0741 34.9301 36.0344 36.7893 37.0746 39.5904 41.7184 41.8325 42.0922 42.6816 42.9869 43.4627 43.6421 43.8251 43.8591 43.9495 44.0609 44.2196 44.3268 44.5015 44.7034 45.2675 45.4777 45.6537 45.8498 45.9567 46.5800 46.8757 47.2898 47.7306 48.5419 48.8873 49.6303 49.8445 52.3328 57.0352 60.6457 61.0484 61.5349 61.7493 62.6634 64.5033 65.0692 66.6971 67.9279 68.3292 68.8092 69.7316 70.1656 73.0260 73.9030 75.6687 78.0231 78.6744 84.0242 85.3391 85.7556 267.0151 683.6411 684.0994 686.9315 689.9668 693.0812 694.0312 886.6132 887.3377 895.3284 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765054 -0.404017 -0.364680 -0.384145 -0.764728 0.526831 0.544620 0.464268 0.480695 0.471607 -0.859197 0.476536 -0.875934 0.514824 0.505869 0.510937 -0.836960 0.465871 -0.828515 0.469126 -0.829140 0.469073 0.482002 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2349 9.4040 9.3647 9.3841 8.7647 0.4732 0.4554 0.5357 0.5193 0.5284 8.8592 0.5235 8.8759 0.4852 0.4941 0.4891 8.8370 0.5341 8.8285 0.5309 8.8291 0.5309 0.5180 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 1.0000 0.7651 -0.4040 -0.3647 -0.3841 -0.7647 0.5268 0.5446 0.4643 0.4807 0.4716 -0.8592 0.4765 -0.8759 0.5148 0.5059 0.5109 -0.8370 0.4659 -0.8285 0.4691 -0.8291 0.4691 0.4820 3.5552 1.0081 1.0469 1.0283 1.8731 0.7448 0.7044 0.7683 0.7715 0.7615 1.7255 0.7590 1.7195 0.7576 0.7687 0.7672 1.7371 0.7677 1.7382 0.7714 1.7386 0.7640 0.7526 3.5552 1.0081 1.0469 1.0283 1.8731 0.7448 0.7044 0.7683 0.7715 0.7615 1.7255 0.7590 1.7195 0.7576 0.7687 0.7672 1.7371 0.7677 1.7382 0.7714 1.7386 0.7640 0.7526 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8094 0.9898 0.9374 0.7571 0.1584 0.3363 0.7388 0.5797 0.3602 0.7664 0.7154 0.7601 0.7548 0.5604 0.5233 0.5578 0.2321 0.2031 0.2040 0.7653 0.7501 0.7624 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007385191 -781.983946340594 -3.90956 2.51422 -1.39534 1.75209 -2.22784 -0.47575 -0.19109 0.24972 0.05863 1.47538 3.75013 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4392,-.4327,-.0202;-.8285,-.4455,-.6736;1.1302,.7025,-.3644;.2246,-.5284,1.3486;1.2128,-1.6166,-.4933;-1.9613,.5087,-.2414;2.2992,-1.502,-.9795;4.9185,1.2038,-.4523;-.9791,.7089,2.5645;-5.6711,.9683,-.4372;3.3842,-1.3712,-1.4462;3.404,-1.5365,-2.3955;-2.6431,1.0838,.2093;-2.3917,1.1447,1.2134;3.7487,-.4388,-1.2723;-3.5882,.7465,.0541;-1.8257,1.1742,2.5678;-2.3268,.853,3.3228;4.1703,1.0116,-1.0242;3.432,1.5486,-.7184;-5.0404,.3098,-.1319;-5.2708,-.5179,-.5617;1.0959,-2.4188,.0269; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.9088410138 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 1.926e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.037 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4392,-.4327,-.0202;-.8285,-.4455,-.6736;1.1302,.7025,-.3644;.2246,-.5284,1.3486;1.2128,-1.6166,-.4933;-1.9613,.5087,-.2414;2.2992,-1.502,-.9795;4.9185,1.2038,-.4523;-.9791,.7089,2.5645;-5.6711,.9683,-.4372;3.3842,-1.3712,-1.4462;3.404,-1.5365,-2.3955;-2.6431,1.0838,.2093;-2.3917,1.1447,1.2134;3.7487,-.4388,-1.2723;-3.5882,.7465,.0541;-1.8257,1.1742,2.5678;-2.3268,.853,3.3228;4.1703,1.0116,-1.0242;3.432,1.5486,-.7184;-5.0404,.3098,-.1319;-5.2708,-.5179,-.5617;1.0959,-2.4188,.0269; -782.04902992 651.90884101 -1433.95787093 -2369.73833537 935.78046444 -1559.38165981 777.33262989 2.00606742 45.999973631859 45.999973631859 91.999947263718 -49.270873435274 -4.188495470316 -53.459368905590 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4835 -685.1300 -684.9533 -535.7831 -535.1658 -535.1327 -534.8519 -534.7609 -534.5523 -195.8267 -39.2456 -38.0117 -37.8335 -36.2477 -35.6215 -35.0831 -34.7570 -34.6111 -34.3075 -22.0876 -21.7980 -21.4660 -21.1333 -21.0464 -20.9184 -20.6196 -20.3551 -19.6027 -18.9132 -18.6106 -17.6889 -17.3702 -16.6567 -16.5229 -16.4086 -16.2990 -16.0347 -15.7414 -15.6674 -15.3945 -15.0123 -14.9313 -14.8681 -14.5737 -14.4321 -14.3167 -0.8353 -0.5301 -0.2137 0.3333 0.8084 1.6677 1.8705 2.1787 2.2890 4.1973 4.3379 4.4976 4.9644 5.6812 5.9294 6.3037 7.0019 8.4388 8.9078 10.3659 11.4566 16.6716 17.9320 18.2873 18.5657 18.6740 19.2626 19.7960 20.3453 20.7385 20.8375 21.5001 22.0769 22.2437 22.5453 22.7899 22.9374 23.2403 23.8359 23.9599 25.0252 25.7068 26.4129 26.7686 27.2893 27.5019 28.0539 28.1755 28.4695 28.4860 29.0990 29.2516 29.6781 30.0434 30.2833 30.6104 31.0254 31.2182 31.5767 32.0153 32.6000 33.1839 33.9079 34.0687 34.9172 36.0256 36.7400 37.0538 39.5950 41.7120 41.8228 42.0833 42.6816 42.9874 43.4629 43.6399 43.8281 43.8604 43.9517 44.0627 44.2219 44.3256 44.5016 44.7048 45.2682 45.4748 45.6540 45.8643 45.9493 46.5818 46.8811 47.2863 47.7321 48.5371 48.8818 49.6340 49.8594 52.3267 57.0506 60.6145 61.0380 61.5391 61.7337 62.6735 64.5314 65.0861 66.7122 67.9131 68.3284 68.8135 69.7183 70.1549 73.0238 73.9261 75.6923 78.0164 78.6757 84.0156 85.3264 85.7593 267.0086 683.6428 684.1004 686.9206 689.9628 693.0796 694.0515 886.6094 887.3318 895.3198 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765002 -0.404351 -0.364798 -0.384328 -0.764175 0.526954 0.544668 0.464313 0.480492 0.471681 -0.859237 0.476467 -0.875937 0.514906 0.505875 0.510952 -0.836927 0.465848 -0.828653 0.469150 -0.829093 0.469021 0.482167 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2350 9.4044 9.3648 9.3843 8.7642 0.4730 0.4553 0.5357 0.5195 0.5283 8.8592 0.5235 8.8759 0.4851 0.4941 0.4890 8.8369 0.5342 8.8287 0.5308 8.8291 0.5310 0.5178 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 1.0000 0.7650 -0.4044 -0.3648 -0.3843 -0.7642 0.5270 0.5447 0.4643 0.4805 0.4717 -0.8592 0.4765 -0.8759 0.5149 0.5059 0.5110 -0.8369 0.4658 -0.8287 0.4692 -0.8291 0.4690 0.4822 3.5553 1.0076 1.0468 1.0280 1.8738 0.7447 0.7043 0.7683 0.7715 0.7615 1.7256 0.7591 1.7198 0.7577 0.7687 0.7671 1.7370 0.7677 1.7380 0.7713 1.7386 0.7640 0.7525 3.5553 1.0076 1.0468 1.0280 1.8738 0.7447 0.7043 0.7683 0.7715 0.7615 1.7256 0.7591 1.7198 0.7577 0.7687 0.7671 1.7370 0.7677 1.7380 0.7713 1.7386 0.7640 0.7525 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8086 0.9897 0.9377 0.7579 0.1587 0.3364 0.7386 0.5792 0.3601 0.7663 0.7161 0.7600 0.7549 0.5606 0.5240 0.5577 0.2314 0.2029 0.2040 0.7653 0.7502 0.7624 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007384718 -781.983950182089 -3.89608 2.51263 -1.38345 1.73238 -2.21343 -0.48105 -0.19647 0.25371 0.05724 1.46581 3.72581 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4389,-.4307,-.0188;-.8277,-.4404,-.6748;1.1321,.7039,-.3605;.2218,-.528,1.3496;1.2109,-1.6157,-.4918;-1.9592,.5132,-.2397;2.2961,-1.5025,-.9799;4.9197,1.2004,-.4549;-.9812,.7094,2.57;-5.6686,.9618,-.4442;3.38,-1.3713,-1.4498;3.3981,-1.5364,-2.3994;-2.6416,1.0869,.2118;-2.3926,1.1437,1.2165;3.7465,-.4398,-1.2758;-3.5861,.7496,.0533;-1.8278,1.1746,2.5721;-2.3298,.8538,3.3266;4.1706,1.0097,-1.0259;3.434,1.5478,-.7188;-5.0357,.3064,-.1354;-5.2605,-.524,-.5649;1.0953,-2.4163,.0307; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.9320477342 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 1.926e-02 Time for diagonalization 0.006 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 0.017 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4389,-.4307,-.0188;-.8277,-.4404,-.6748;1.1321,.7039,-.3605;.2218,-.528,1.3496;1.2109,-1.6157,-.4918;-1.9592,.5132,-.2397;2.2961,-1.5025,-.9799;4.9197,1.2004,-.4549;-.9812,.7094,2.57;-5.6686,.9618,-.4442;3.38,-1.3713,-1.4498;3.3981,-1.5364,-2.3994;-2.6416,1.0869,.2118;-2.3926,1.1437,1.2165;3.7465,-.4398,-1.2758;-3.5861,.7496,.0533;-1.8278,1.1746,2.5721;-2.3298,.8538,3.3266;4.1706,1.0097,-1.0259;3.434,1.5478,-.7188;-5.0357,.3064,-.1354;-5.2605,-.524,-.5649;1.0953,-2.4163,.0307; -782.04902724 651.93204773 -1433.98107497 -2369.78567085 935.80459588 -1559.38018352 777.33115628 2.00606932 45.999974511087 45.999974511087 91.999949022173 -49.270674651948 -4.188471452699 -53.459146104647 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4843 -685.1318 -684.9545 -535.7822 -535.1630 -535.1366 -534.8512 -534.7628 -534.5497 -195.8302 -39.2459 -38.0121 -37.8345 -36.2476 -35.6192 -35.0771 -34.7555 -34.6140 -34.3091 -22.0851 -21.7989 -21.4685 -21.1322 -21.0459 -20.9143 -20.6186 -20.3552 -19.6030 -18.9132 -18.6112 -17.6892 -17.3693 -16.6551 -16.5214 -16.4101 -16.2991 -16.0343 -15.7421 -15.6668 -15.3950 -15.0130 -14.9308 -14.8676 -14.5739 -14.4350 -14.3156 -0.8394 -0.5294 -0.2151 0.3351 0.8081 1.6601 1.8714 2.1820 2.2863 4.1980 4.3364 4.4976 4.9583 5.6801 5.9297 6.3062 7.0006 8.4369 8.9028 10.3646 11.4527 16.6776 17.9329 18.2922 18.5633 18.6675 19.2639 19.7950 20.3527 20.7364 20.8350 21.4969 22.0771 22.2329 22.5503 22.7923 22.9381 23.2409 23.8320 23.9560 25.0247 25.7072 26.4146 26.7671 27.2919 27.5023 28.0498 28.1750 28.4658 28.4838 29.0962 29.2539 29.6763 30.0392 30.2843 30.6098 31.0295 31.2232 31.5767 32.0167 32.6014 33.1860 33.8965 34.0698 34.9123 36.0217 36.7197 37.0388 39.5957 41.7077 41.8151 42.0794 42.6805 42.9895 43.4667 43.6429 43.8296 43.8633 43.9539 44.0641 44.2217 44.3247 44.5013 44.7056 45.2684 45.4724 45.6542 45.8678 45.9505 46.5842 46.8863 47.2845 47.7239 48.5387 48.8853 49.6369 49.8638 52.3231 57.0443 60.5953 61.0183 61.5469 61.7274 62.6717 64.5392 65.0845 66.7124 67.8863 68.3293 68.8243 69.7168 70.1583 73.0254 73.9436 75.6982 78.0106 78.6840 84.0127 85.3146 85.7576 267.0001 683.6401 684.1010 686.9178 689.9608 693.0889 694.0483 886.6042 887.3301 895.3142 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765125 -0.404486 -0.364717 -0.384461 -0.764057 0.526974 0.544714 0.464284 0.480372 0.471732 -0.859397 0.476469 -0.875847 0.514769 0.505933 0.510901 -0.836713 0.465815 -0.828688 0.469129 -0.829078 0.469026 0.482203 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2349 9.4045 9.3647 9.3845 8.7641 0.4730 0.4553 0.5357 0.5196 0.5283 8.8594 0.5235 8.8758 0.4852 0.4941 0.4891 8.8367 0.5342 8.8287 0.5309 8.8291 0.5310 0.5178 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 1.0000 0.7651 -0.4045 -0.3647 -0.3845 -0.7641 0.5270 0.5447 0.4643 0.4804 0.4717 -0.8594 0.4765 -0.8758 0.5148 0.5059 0.5109 -0.8367 0.4658 -0.8287 0.4691 -0.8291 0.4690 0.4822 3.5552 1.0075 1.0469 1.0278 1.8740 0.7447 0.7043 0.7683 0.7716 0.7614 1.7253 0.7591 1.7199 0.7578 0.7686 0.7672 1.7372 0.7678 1.7379 0.7713 1.7387 0.7640 0.7525 3.5552 1.0075 1.0469 1.0278 1.8740 0.7447 0.7043 0.7683 0.7716 0.7614 1.7253 0.7591 1.7199 0.7578 0.7686 0.7672 1.7372 0.7678 1.7379 0.7713 1.7387 0.7640 0.7525 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8083 0.9899 0.9377 0.7579 0.1589 0.3366 0.7386 0.5791 0.3598 0.7663 0.7165 0.7600 0.7549 0.5606 0.5242 0.5577 0.2313 0.2027 0.2041 0.7653 0.7502 0.7624 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007384454 -781.983953415929 -3.89211 2.51128 -1.38083 1.71057 -2.19930 -0.48872 -0.20860 0.26242 0.05381 1.46576 3.72566 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4389,-.4307,-.0188;-.8277,-.4404,-.6748;1.1321,.7039,-.3605;.2218,-.528,1.3496;1.2109,-1.6157,-.4918;-1.9592,.5132,-.2397;2.2961,-1.5025,-.9799;4.9197,1.2004,-.4549;-.9812,.7094,2.57;-5.6686,.9618,-.4442;3.38,-1.3713,-1.4498;3.3981,-1.5364,-2.3994;-2.6416,1.0869,.2118;-2.3926,1.1437,1.2165;3.7465,-.4398,-1.2758;-3.5861,.7496,.0533;-1.8278,1.1746,2.5721;-2.3298,.8538,3.3266;4.1706,1.0097,-1.0259;3.434,1.5478,-.7188;-5.0357,.3064,-.1354;-5.2605,-.524,-.5649;1.0953,-2.4163,.0307; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 651.9320477342 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 1.926e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.031 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.4389,-.4307,-.0188;-.8277,-.4404,-.6748;1.1321,.7039,-.3605;.2218,-.528,1.3496;1.2109,-1.6157,-.4918;-1.9592,.5132,-.2397;2.2961,-1.5025,-.9799;4.9197,1.2004,-.4549;-.9812,.7094,2.57;-5.6686,.9618,-.4442;3.38,-1.3713,-1.4498;3.3981,-1.5364,-2.3994;-2.6416,1.0869,.2118;-2.3926,1.1437,1.2165;3.7465,-.4398,-1.2758;-3.5861,.7496,.0533;-1.8278,1.1746,2.5721;-2.3298,.8538,3.3266;4.1706,1.0097,-1.0259;3.434,1.5478,-.7188;-5.0357,.3064,-.1354;-5.2605,-.524,-.5649;1.0953,-2.4163,.0307; -782.04901693 651.93204773 -1433.98106467 -2369.78511987 935.80405521 -1559.37951656 777.33049963 2.00607016 45.999974511303 45.999974511303 91.999949022605 -49.270656047159 -4.188470698467 -53.459126745626 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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