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:.0975,-.5189,-.5783;-.7154,-1.355,.1693;-.7299,.3174,-1.3825;.9213,.2472,.2118;.9583,-1.32,-1.5031;-1.9125,1.0208,-.6966;2.0891,-1.5306,-1.286;3.0051,-.4542,1.6846;-.736,3.6544,.9856;-4.0763,-.7884,1.5153;3.2553,-1.7587,-1.0407;3.8642,-1.3217,-1.6465;-2.6172,1.4217,-.1108;-2.2499,2.2604,.3377;3.4927,-1.4888,-.0972;-2.912,.7107,.5792;-1.686,3.5054,.988;-2.1054,4.3519,.806;3.7426,-.9697,1.3449;3.9996,-1.5851,2.0373;-3.2125,-.3668,1.5413;-2.5492,-1.0644,1.4809;.5156,-2.0458,-1.9577; 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 659.8365715810 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 1.913e-02 Time for diagonalization 0.012 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 0.036 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:.0975,-.5189,-.5783;-.7154,-1.355,.1693;-.7299,.3174,-1.3825;.9213,.2472,.2118;.9583,-1.32,-1.5031;-1.9125,1.0208,-.6966;2.0891,-1.5306,-1.286;3.0051,-.4542,1.6846;-.736,3.6544,.9856;-4.0763,-.7884,1.5153;3.2553,-1.7587,-1.0407;3.8642,-1.3217,-1.6465;-2.6172,1.4217,-.1108;-2.2499,2.2604,.3377;3.4927,-1.4888,-.0972;-2.912,.7107,.5792;-1.686,3.5054,.988;-2.1054,4.3519,.806;3.7426,-.9697,1.3449;3.9996,-1.5851,2.0373;-3.2125,-.3668,1.5413;-2.5492,-1.0644,1.4809;.5156,-2.0458,-1.9577; -782.04819175 659.83657158 -1441.88476333 -2385.35476315 943.46999981 -1559.38113697 777.33294522 2.00606593 46.000015891502 46.000015891502 92.000031783004 -49.270234338546 -4.187641475931 -53.457875814477 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 -685.5941 -685.1504 -685.1119 -535.8201 -535.1410 -535.0847 -534.9549 -534.9546 -534.6590 -195.9443 -39.3526 -38.1225 -37.9182 -36.2796 -35.6410 -35.0532 -34.8364 -34.7523 -34.4206 -22.0230 -21.8265 -21.5220 -21.2102 -21.0801 -20.8840 -20.7357 -20.4625 -19.7131 -18.9696 -18.7087 -17.8147 -17.4298 -16.7480 -16.5661 -16.4809 -16.4002 -16.0209 -15.8236 -15.7126 -15.5033 -15.1108 -14.9515 -14.9003 -14.6753 -14.5850 -14.4214 -0.8797 -0.6453 -0.2973 0.2030 0.7415 1.6343 1.8482 1.9718 2.1215 4.0629 4.2758 4.3672 4.7343 5.5602 5.9862 6.1188 6.9697 8.1087 8.9448 10.2531 11.3359 16.9330 17.9243 18.2132 18.6242 18.7301 19.1655 19.3544 19.7752 20.6703 20.9198 21.7979 21.8822 22.1781 22.4901 22.7137 22.8847 23.2405 23.5618 24.2620 25.0098 25.7208 26.5088 26.8252 27.3605 27.4383 27.8637 28.0686 28.4208 28.4943 28.9244 29.1281 29.4054 29.8248 30.2701 30.6099 30.8574 31.2795 31.4028 31.9757 32.4579 33.1402 33.6317 34.0816 34.2839 35.6552 36.4820 37.3179 39.3812 41.5872 41.8412 42.1598 42.5005 43.0862 43.4922 43.6338 43.7647 43.8672 43.9470 44.0606 44.1554 44.2195 44.4754 44.6253 44.8441 45.1335 45.4323 45.7464 45.8692 46.1606 46.6010 46.9866 47.9269 48.5295 48.8474 49.1940 49.7181 52.3184 56.7742 61.0134 61.3878 61.4587 61.5468 62.3199 63.8910 64.9960 66.4946 68.0162 68.3922 68.6786 69.6640 69.7867 72.7030 74.5949 75.7300 77.9069 78.5447 83.9933 85.2763 85.5489 266.8840 683.5242 683.8527 686.8130 689.7484 693.1875 693.9059 886.6461 887.2665 895.3137 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 0.756032 -0.379082 -0.403257 -0.369497 -0.762942 0.527013 0.544623 0.464418 0.468646 0.469344 -0.862014 0.475214 -0.873401 0.513930 0.503501 0.515082 -0.825829 0.471359 -0.826685 0.463801 -0.831413 0.475711 0.485445 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 4.2440 9.3791 9.4033 9.3695 8.7629 0.4730 0.4554 0.5356 0.5314 0.5307 8.8620 0.5248 8.8734 0.4861 0.4965 0.4849 8.8258 0.5286 8.8267 0.5362 8.8314 0.5243 0.5146 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 0.7560 -0.3791 -0.4033 -0.3695 -0.7629 0.5270 0.5446 0.4644 0.4686 0.4693 -0.8620 0.4752 -0.8734 0.5139 0.5035 0.5151 -0.8258 0.4714 -0.8267 0.4638 -0.8314 0.4757 0.4854 3.5724 1.0325 1.0092 1.0388 1.8760 0.7466 0.7043 0.7730 0.7641 0.7643 1.7213 0.7601 1.7318 0.7614 0.7710 0.7592 1.7419 0.7618 1.7358 0.7685 1.7444 0.7707 0.7489 3.5724 1.0325 1.0092 1.0388 1.8760 0.7466 0.7043 0.7730 0.7641 0.7643 1.7213 0.7601 1.7318 0.7614 0.7710 0.7592 1.7419 0.7618 1.7358 0.7685 1.7444 0.7707 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9612 0.8080 0.9882 0.7456 0.1593 0.3530 0.7363 0.5801 0.3436 0.7578 0.7623 0.7619 0.7560 0.5730 0.5521 0.5286 0.2061 0.1934 0.2276 0.7601 0.7668 0.7336 0 1 0 2 0 3 0 4 2 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 -0.007453359 -781.984847981737 0.88741 -0.77519 0.11222 3.27441 -2.73387 0.54054 4.99293 -4.24067 0.75226 0.93309 2.37174 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:.0983,-.5215,-.5754;-.7126,-1.359,.1739;-.7304,.3134,-1.3789;.9222,.2444,.2143;.958,-1.3209,-1.5025;-1.9148,1.0202,-.6967;2.0886,-1.5308,-1.2855;3.0089,-.4509,1.686;-.7364,3.6536,.9882;-4.0765,-.7871,1.5097;3.2551,-1.7582,-1.0419;3.8635,-1.3217,-1.6485;-2.6192,1.4229,-.1123;-2.2508,2.2626,.3342;3.4922,-1.4868,-.0987;-2.912,.7134,.5806;-1.6862,3.5048,.987;-2.1056,4.3517,.8099;3.743,-.9699,1.344;4.0012,-1.5855,2.0351;-3.2128,-.3648,1.5394;-2.5492,-1.0615,1.4759;.5145,-2.0467,-1.9556; 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 659.8613508480 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 1.910e-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 0.038 sec Total time needed 0.047 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:.0983,-.5215,-.5754;-.7126,-1.359,.1739;-.7304,.3134,-1.3789;.9222,.2444,.2143;.958,-1.3209,-1.5025;-1.9148,1.0202,-.6967;2.0886,-1.5308,-1.2855;3.0089,-.4509,1.686;-.7364,3.6536,.9882;-4.0765,-.7871,1.5097;3.2551,-1.7582,-1.0419;3.8635,-1.3217,-1.6485;-2.6192,1.4229,-.1123;-2.2508,2.2626,.3342;3.4922,-1.4868,-.0987;-2.912,.7134,.5806;-1.6862,3.5048,.987;-2.1056,4.3517,.8099;3.743,-.9699,1.344;4.0012,-1.5855,2.0351;-3.2128,-.3648,1.5394;-2.5492,-1.0615,1.4759;.5145,-2.0467,-1.9556; -782.04822687 659.86135085 -1441.90957772 -2385.40379111 943.49421339 -1559.38571152 777.33748465 2.00606010 46.000015521250 46.000015521250 92.000031042499 -49.270774467136 -4.187704439925 -53.458478907062 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 -685.5956 -685.1488 -685.1118 -535.8110 -535.1355 -535.0937 -534.9626 -534.9492 -534.6609 -195.9418 -39.3520 -38.1239 -37.9144 -36.2792 -35.6396 -35.0631 -34.8421 -34.7523 -34.4200 -22.0225 -21.8233 -21.5242 -21.2071 -21.0783 -20.8977 -20.7392 -20.4685 -19.7105 -18.9708 -18.7078 -17.8174 -17.4302 -16.7507 -16.5635 -16.4829 -16.3996 -16.0199 -15.8235 -15.7103 -15.5022 -15.1096 -14.9547 -14.9014 -14.6793 -14.5838 -14.4211 -0.8798 -0.6425 -0.2985 0.2063 0.7440 1.6359 1.8477 1.9751 2.1240 4.0680 4.2751 4.3726 4.7380 5.5631 5.9907 6.1184 6.9747 8.1118 8.9542 10.2502 11.3373 16.9221 17.9204 18.2132 18.6305 18.7349 19.1650 19.3562 19.7797 20.6695 20.9254 21.7969 21.8788 22.1756 22.4939 22.7099 22.8775 23.2447 23.5601 24.2594 25.0135 25.7232 26.5070 26.8297 27.3671 27.4432 27.8602 28.0724 28.4202 28.4921 28.9228 29.1264 29.4034 29.8283 30.2711 30.6134 30.8601 31.2817 31.4095 31.9730 32.4535 33.1393 33.6186 34.0820 34.2877 35.6623 36.4941 37.3168 39.3754 41.5904 41.8418 42.1592 42.5047 43.0796 43.4988 43.6390 43.7588 43.8580 43.9397 44.0639 44.1565 44.2177 44.4744 44.6256 44.8569 45.1332 45.4284 45.7462 45.8688 46.1569 46.5990 46.9926 47.9319 48.5296 48.8473 49.2036 49.7228 52.3208 56.7804 61.0208 61.3985 61.4616 61.5490 62.3404 63.9014 65.0041 66.4951 68.0251 68.3868 68.6899 69.6646 69.7843 72.7097 74.6083 75.7296 77.9070 78.5696 84.0053 85.2881 85.5353 266.8884 683.5246 683.8526 686.8194 689.7565 693.1999 693.9242 886.6427 887.2702 895.3121 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 0.755773 -0.379475 -0.402969 -0.369352 -0.762795 0.526698 0.544694 0.464540 0.468827 0.469432 -0.862036 0.475176 -0.873171 0.513927 0.503595 0.514972 -0.826150 0.471516 -0.826966 0.463907 -0.831440 0.475831 0.485466 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 4.2442 9.3795 9.4030 9.3694 8.7628 0.4733 0.4553 0.5355 0.5312 0.5306 8.8620 0.5248 8.8732 0.4861 0.4964 0.4850 8.8261 0.5285 8.8270 0.5361 8.8314 0.5242 0.5145 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 0.7558 -0.3795 -0.4030 -0.3694 -0.7628 0.5267 0.5447 0.4645 0.4688 0.4694 -0.8620 0.4752 -0.8732 0.5139 0.5036 0.5150 -0.8261 0.4715 -0.8270 0.4639 -0.8314 0.4758 0.4855 3.5727 1.0321 1.0095 1.0390 1.8762 0.7469 0.7043 0.7729 0.7640 0.7643 1.7213 0.7602 1.7321 0.7614 0.7709 0.7591 1.7416 0.7617 1.7354 0.7684 1.7445 0.7708 0.7489 3.5727 1.0321 1.0095 1.0390 1.8762 0.7469 0.7043 0.7729 0.7640 0.7643 1.7213 0.7602 1.7321 0.7614 0.7709 0.7591 1.7416 0.7617 1.7354 0.7684 1.7445 0.7708 0.7489 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9604 0.8089 0.9884 0.7458 0.1588 0.3530 0.7363 0.5808 0.3435 0.7577 0.7621 0.7618 0.7561 0.5730 0.5521 0.5283 0.2060 0.1931 0.2280 0.7599 0.7667 0.7332 0 1 0 2 0 3 0 4 2 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 -0.007453991 -781.984879983373 0.88137 -0.76945 0.11192 3.30646 -2.75267 0.55379 4.96657 -4.21657 0.75000 0.93900 2.38674 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:.0989,-.5259,-.5698;-.7103,-1.3636,.1829;-.7311,.3071,-1.3725;.9235,.24,.2189;.9566,-1.3246,-1.4993;-1.9186,1.0227,-.6985;2.0873,-1.5344,-1.2848;3.0167,-.4463,1.6873;-.7376,3.6535,.9937;-4.0748,-.7853,1.4998;3.2553,-1.7571,-1.0435;3.8618,-1.3199,-1.6515;-2.6228,1.4272,-.1162;-2.25,2.2631,.3346;3.4921,-1.4844,-.1006;-2.918,.7152,.5745;-1.6871,3.5043,.987;-2.1075,4.3519,.8166;3.7465,-.9689,1.3418;4.0062,-1.5863,2.0305;-3.2123,-.3605,1.534;-2.5467,-1.0552,1.4673;.5109,-2.0507,-1.9499; 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 659.8769299757 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 1.911e-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 0.023 sec Total time needed 0.030 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:.0989,-.5259,-.5698;-.7103,-1.3636,.1829;-.7311,.3071,-1.3725;.9235,.24,.2189;.9566,-1.3246,-1.4993;-1.9186,1.0227,-.6985;2.0873,-1.5344,-1.2848;3.0167,-.4463,1.6873;-.7376,3.6535,.9937;-4.0748,-.7853,1.4998;3.2553,-1.7571,-1.0435;3.8618,-1.3199,-1.6515;-2.6228,1.4272,-.1162;-2.25,2.2631,.3346;3.4921,-1.4844,-.1006;-2.918,.7152,.5745;-1.6871,3.5043,.987;-2.1075,4.3519,.8166;3.7465,-.9689,1.3418;4.0062,-1.5863,2.0305;-3.2123,-.3605,1.534;-2.5467,-1.0552,1.4673;.5109,-2.0507,-1.9499; -782.04826979 659.87692998 -1441.92519977 -2385.43438401 943.50918424 -1559.38657717 777.33830737 2.00605909 46.000015040986 46.000015040986 92.000030081972 -49.270934806054 -4.187752638202 -53.458687444256 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 -685.5923 -685.1461 -685.1092 -535.8133 -535.1302 -535.0910 -534.9728 -534.9484 -534.6546 -195.9400 -39.3498 -38.1237 -37.9084 -36.2824 -35.6364 -35.0671 -34.8487 -34.7508 -34.4175 -22.0221 -21.8208 -21.5252 -21.2026 -21.0759 -20.9061 -20.7451 -20.4728 -19.7071 -18.9723 -18.7054 -17.8198 -17.4300 -16.7527 -16.5583 -16.4845 -16.3971 -16.0205 -15.8225 -15.7068 -15.4990 -15.1069 -14.9560 -14.9001 -14.6848 -14.5837 -14.4178 -0.8799 -0.6390 -0.2998 0.2083 0.7461 1.6380 1.8466 1.9788 2.1269 4.0703 4.2741 4.3796 4.7449 5.5659 5.9926 6.1122 6.9709 8.1159 8.9670 10.2406 11.3362 16.9063 17.9149 18.2040 18.6369 18.7402 19.1719 19.3506 19.7859 20.6681 20.9323 21.7932 21.8749 22.1702 22.4961 22.7062 22.8671 23.2556 23.5601 24.2616 25.0187 25.7255 26.5105 26.8385 27.3541 27.4503 27.8620 28.0818 28.4270 28.4835 28.9141 29.1216 29.4055 29.8230 30.2769 30.6158 30.8560 31.2875 31.4222 31.9666 32.4469 33.1394 33.6060 34.0841 34.2992 35.6688 36.5257 37.3146 39.3592 41.5948 41.8408 42.1615 42.5024 43.0781 43.5066 43.6444 43.7525 43.8551 43.9297 44.0655 44.1552 44.2169 44.4733 44.6253 44.8701 45.1411 45.4292 45.7480 45.8689 46.1501 46.5925 46.9954 47.9314 48.5246 48.8543 49.2100 49.7260 52.3224 56.7871 61.0239 61.4110 61.4685 61.5469 62.3577 63.9095 65.0064 66.4872 68.0222 68.3738 68.7015 69.6541 69.7638 72.7282 74.6368 75.6859 77.9045 78.5859 84.0119 85.3064 85.5165 266.8920 683.5259 683.8543 686.8421 689.7684 693.2003 693.9273 886.6395 887.2767 895.3063 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 0.755558 -0.380126 -0.402441 -0.369093 -0.762655 0.526081 0.544736 0.464639 0.468961 0.469425 -0.862198 0.475181 -0.872891 0.514113 0.503693 0.514606 -0.826464 0.471739 -0.827056 0.463931 -0.831331 0.476128 0.485466 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 4.2444 9.3801 9.4024 9.3691 8.7627 0.4739 0.4553 0.5354 0.5310 0.5306 8.8622 0.5248 8.8729 0.4859 0.4963 0.4854 8.8265 0.5283 8.8271 0.5361 8.8313 0.5239 0.5145 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 0.7556 -0.3801 -0.4024 -0.3691 -0.7627 0.5261 0.5447 0.4646 0.4690 0.4694 -0.8622 0.4752 -0.8729 0.5141 0.5037 0.5146 -0.8265 0.4717 -0.8271 0.4639 -0.8313 0.4761 0.4855 3.5729 1.0313 1.0100 1.0393 1.8764 0.7476 0.7042 0.7728 0.7639 0.7643 1.7210 0.7602 1.7324 0.7609 0.7708 0.7593 1.7410 0.7615 1.7352 0.7684 1.7450 0.7708 0.7488 3.5729 1.0313 1.0100 1.0393 1.8764 0.7476 0.7042 0.7728 0.7639 0.7643 1.7210 0.7602 1.7324 0.7609 0.7708 0.7593 1.7410 0.7615 1.7352 0.7684 1.7450 0.7708 0.7488 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9587 0.8104 0.9889 0.7459 0.1580 0.3532 0.7363 0.5824 0.3434 0.7577 0.7620 0.7619 0.7560 0.5729 0.5519 0.5275 0.2059 0.1931 0.2292 0.7597 0.7666 0.7323 0 1 0 2 0 3 0 4 2 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 -0.007454981 -781.984900279297 0.87510 -0.76580 0.10930 3.34758 -2.78299 0.56459 4.91574 -4.17078 0.74496 0.94110 2.39209 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:.0978,-.5291,-.5648;-.711,-1.3659,.19;-.7323,.3026,-1.3679;.9229,.2373,.2228;.9546,-1.3293,-1.494;-1.9208,1.0265,-.6993;2.0863,-1.5366,-1.2824;3.0232,-.4449,1.6865;-.7386,3.6512,.9978;-4.0727,-.7865,1.489;3.2556,-1.7569,-1.0443;3.8596,-1.3193,-1.6545;-2.6264,1.4311,-.1195;-2.2559,2.2696,.3285;3.4944,-1.4831,-.1024;-2.9185,.7199,.5745;-1.6884,3.5035,.9891;-2.1078,4.3528,.8236;3.7519,-.9674,1.3392;4.012,-1.5865,2.0266;-3.2116,-.3594,1.5271;-2.5433,-1.0518,1.4594;.5082,-2.0561,-1.943; 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 659.8646118972 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 1.912e-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 0.013 sec Total time needed 0.021 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:.0978,-.5291,-.5648;-.711,-1.3659,.19;-.7323,.3026,-1.3679;.9229,.2373,.2228;.9546,-1.3293,-1.494;-1.9208,1.0265,-.6993;2.0863,-1.5366,-1.2824;3.0232,-.4449,1.6865;-.7386,3.6512,.9978;-4.0727,-.7865,1.489;3.2556,-1.7569,-1.0443;3.8596,-1.3193,-1.6545;-2.6264,1.4311,-.1195;-2.2559,2.2696,.3285;3.4944,-1.4831,-.1024;-2.9185,.7199,.5745;-1.6884,3.5035,.9891;-2.1078,4.3528,.8236;3.7519,-.9674,1.3392;4.012,-1.5865,2.0266;-3.2116,-.3594,1.5271;-2.5433,-1.0518,1.4594;.5082,-2.0561,-1.943; -782.04831563 659.86461190 -1441.91292752 -2385.41100483 943.49807731 -1559.38542510 777.33710948 2.00606070 46.000013809125 46.000013809125 92.000027618249 -49.270781902732 -4.187767101205 -53.458549003938 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 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-17.8214 -17.4314 -16.7529 -16.5559 -16.4854 -16.3960 -16.0181 -15.8224 -15.7063 -15.4982 -15.1062 -14.9585 -14.9011 -14.6857 -14.5828 -14.4177 -0.8821 -0.6395 -0.2976 0.2076 0.7462 1.6325 1.8485 1.9785 2.1317 4.0725 4.2731 4.3851 4.7470 5.5660 5.9994 6.1073 6.9663 8.1169 8.9711 10.2358 11.3351 16.8916 17.9148 18.2073 18.6388 18.7437 19.1674 19.3502 19.7839 20.6684 20.9470 21.7887 21.8664 22.1654 22.4951 22.7060 22.8619 23.2593 23.5603 24.2580 25.0209 25.7259 26.5124 26.8319 27.3637 27.4538 27.8556 28.0820 28.4185 28.4795 28.9132 29.1188 29.4026 29.8272 30.2816 30.6185 30.8491 31.2931 31.4272 31.9622 32.4437 33.1375 33.5979 34.0830 34.3192 35.6834 36.5448 37.3162 39.3478 41.5934 41.8421 42.1646 42.5055 43.0713 43.5092 43.6437 43.7510 43.8492 43.9247 44.0684 44.1549 44.2190 44.4729 44.6235 44.8742 45.1432 45.4320 45.7458 45.8688 46.1490 46.5884 46.9951 47.9244 48.5296 48.8430 49.2193 49.7234 52.3203 56.7827 61.0174 61.4099 61.4799 61.5376 62.3594 63.9100 65.0088 66.4829 68.0104 68.3683 68.7005 69.6453 69.7552 72.7360 74.6406 75.6756 77.9017 78.5826 84.0147 85.3114 85.5093 266.8929 683.5296 683.8531 686.8533 689.7687 693.2010 693.9260 886.6358 887.2775 895.3024 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 0.755700 -0.380400 -0.402093 -0.369016 -0.762796 0.525680 0.544738 0.464658 0.469111 0.469507 -0.862233 0.475157 -0.872809 0.513992 0.503656 0.514740 -0.826555 0.471767 -0.826997 0.463936 -0.831696 0.476458 0.485494 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 4.2443 9.3804 9.4021 9.3690 8.7628 0.4743 0.4553 0.5353 0.5309 0.5305 8.8622 0.5248 8.8728 0.4860 0.4963 0.4853 8.8266 0.5282 8.8270 0.5361 8.8317 0.5235 0.5145 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 0.7557 -0.3804 -0.4021 -0.3690 -0.7628 0.5257 0.5447 0.4647 0.4691 0.4695 -0.8622 0.4752 -0.8728 0.5140 0.5037 0.5147 -0.8266 0.4718 -0.8270 0.4639 -0.8317 0.4765 0.4855 3.5727 1.0311 1.0105 1.0394 1.8762 0.7480 0.7042 0.7728 0.7638 0.7642 1.7209 0.7602 1.7325 0.7611 0.7708 0.7589 1.7411 0.7615 1.7353 0.7684 1.7446 0.7709 0.7488 3.5727 1.0311 1.0105 1.0394 1.8762 0.7480 0.7042 0.7728 0.7638 0.7642 1.7209 0.7602 1.7325 0.7611 0.7708 0.7589 1.7411 0.7615 1.7353 0.7684 1.7446 0.7709 0.7488 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9575 0.8116 0.9890 0.7457 0.1573 0.3531 0.7363 0.5835 0.3434 0.7577 0.7618 0.7618 0.7560 0.5729 0.5518 0.5267 0.2061 0.1931 0.2296 0.7596 0.7666 0.7312 0 1 0 2 0 3 0 4 2 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 -0.007455727 -781.984909056917 0.88528 -0.77292 0.11236 3.37851 -2.80197 0.57655 4.87204 -4.13415 0.73789 0.94314 2.39727 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:.0951,-.5319,-.559;-.7139,-1.368,.1966;-.7337,.2988,-1.364;.9206,.235,.2276;.9519,-1.3355,-1.4856;-1.9234,1.0312,-.7011;2.085,-1.5377,-1.2778;3.0312,-.4447,1.6845;-.7407,3.6513,1.0028;-4.0703,-.7901,1.4767;3.2555,-1.7576,-1.0452;3.8558,-1.3196,-1.6588;-2.6294,1.4363,-.1226;-2.2581,2.2734,.3277;3.499,-1.4821,-.1049;-2.9217,.7233,.5706;-1.6908,3.5047,.9926;-2.109,4.355,.8295;3.7601,-.9662,1.3358;4.0204,-1.586,2.0225;-3.2118,-.3582,1.5181;-2.5389,-1.0462,1.4494;.5061,-2.0637,-1.933; 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 659.8130994220 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 1.911e-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 0.065 sec Total time needed 0.086 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:.0951,-.5319,-.559;-.7139,-1.368,.1966;-.7337,.2988,-1.364;.9206,.235,.2276;.9519,-1.3355,-1.4856;-1.9234,1.0312,-.7011;2.085,-1.5377,-1.2778;3.0312,-.4447,1.6845;-.7407,3.6513,1.0028;-4.0703,-.7901,1.4767;3.2555,-1.7576,-1.0452;3.8558,-1.3196,-1.6588;-2.6294,1.4363,-.1226;-2.2581,2.2734,.3277;3.499,-1.4821,-.1049;-2.9217,.7233,.5706;-1.6908,3.5047,.9926;-2.109,4.355,.8295;3.7601,-.9662,1.3358;4.0204,-1.586,2.0225;-3.2118,-.3582,1.5181;-2.5389,-1.0462,1.4494;.5061,-2.0637,-1.933; -782.04836713 659.81309942 -1441.86146655 -2385.30282459 943.44135804 -1559.38488208 777.33651496 2.00606153 46.000013542713 46.000013542713 92.000027085426 -49.270695333463 -4.187790853550 -53.458486187013 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 -685.5902 -685.1521 -685.1097 -535.8114 -535.1308 -535.0995 -534.9730 -534.9469 -534.6589 -195.9432 -39.3495 -38.1239 -37.9112 -36.2829 -35.6356 -35.0721 -34.8492 -34.7507 -34.4175 -22.0201 -21.8154 -21.5254 -21.2024 -21.0759 -20.9123 -20.7484 -20.4730 -19.7067 -18.9794 -18.7062 -17.8221 -17.4342 -16.7547 -16.5575 -16.4873 -16.3968 -16.0193 -15.8256 -15.7085 -15.5013 -15.1097 -14.9600 -14.9023 -14.6865 -14.5814 -14.4198 -0.8824 -0.6414 -0.2933 0.2065 0.7455 1.6309 1.8484 1.9749 2.1391 4.0691 4.2717 4.3950 4.7491 5.5607 6.0016 6.0969 6.9670 8.1170 8.9688 10.2363 11.3300 16.8785 17.9195 18.2036 18.6402 18.7431 19.1672 19.3435 19.7797 20.6660 20.9595 21.7849 21.8639 22.1638 22.4968 22.7065 22.8572 23.2681 23.5625 24.2593 25.0242 25.7268 26.5092 26.8241 27.3624 27.4540 27.8515 28.0807 28.4212 28.4768 28.9090 29.1174 29.4017 29.8201 30.2788 30.6210 30.8431 31.3024 31.4274 31.9588 32.4391 33.1303 33.5906 34.0751 34.3428 35.6978 36.5735 37.3203 39.3269 41.5983 41.8323 42.1600 42.5052 43.0680 43.5089 43.6431 43.7470 43.8478 43.9210 44.0651 44.1517 44.2203 44.4709 44.6158 44.8756 45.1462 45.4239 45.7395 45.8681 46.1539 46.5889 46.9991 47.9134 48.5302 48.8307 49.2176 49.7227 52.3156 56.7679 61.0174 61.4008 61.4990 61.5248 62.3543 63.9080 65.0131 66.4788 68.0074 68.3619 68.6936 69.6439 69.7485 72.7324 74.6360 75.6426 77.8973 78.5841 84.0178 85.3008 85.5050 266.8921 683.5338 683.8516 686.8720 689.7616 693.1968 693.9298 886.6246 887.2726 895.3001 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 0.756029 -0.380418 -0.401863 -0.369020 -0.763107 0.525253 0.544722 0.464606 0.469093 0.469602 -0.862170 0.475092 -0.872568 0.513938 0.503568 0.514722 -0.826538 0.471802 -0.826848 0.463951 -0.832150 0.476794 0.485509 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 4.2440 9.3804 9.4019 9.3690 8.7631 0.4747 0.4553 0.5354 0.5309 0.5304 8.8622 0.5249 8.8726 0.4861 0.4964 0.4853 8.8265 0.5282 8.8268 0.5360 8.8322 0.5232 0.5145 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 0.7560 -0.3804 -0.4019 -0.3690 -0.7631 0.5253 0.5447 0.4646 0.4691 0.4696 -0.8622 0.4751 -0.8726 0.5139 0.5036 0.5147 -0.8265 0.4718 -0.8268 0.4640 -0.8322 0.4768 0.4855 3.5722 1.0312 1.0108 1.0394 1.8756 0.7484 0.7043 0.7728 0.7638 0.7642 1.7211 0.7603 1.7328 0.7611 0.7709 0.7587 1.7411 0.7615 1.7355 0.7684 1.7443 0.7710 0.7488 3.5722 1.0312 1.0108 1.0394 1.8756 0.7484 0.7043 0.7728 0.7638 0.7642 1.7211 0.7603 1.7328 0.7611 0.7709 0.7587 1.7411 0.7615 1.7355 0.7684 1.7443 0.7710 0.7488 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9564 0.8127 0.9891 0.7454 0.1566 0.3530 0.7363 0.5847 0.3435 0.7578 0.7618 0.7617 0.7561 0.5729 0.5518 0.5260 0.2061 0.1932 0.2303 0.7596 0.7667 0.7300 0 1 0 2 0 3 0 4 2 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 -0.007456569 -781.984911390245 0.90944 -0.78923 0.12021 3.40377 -2.82082 0.58295 4.82478 -4.09634 0.72844 0.94069 2.39105 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:.0951,-.5319,-.559;-.7139,-1.368,.1966;-.7337,.2988,-1.364;.9206,.235,.2276;.9519,-1.3355,-1.4856;-1.9234,1.0312,-.7011;2.085,-1.5377,-1.2778;3.0312,-.4447,1.6845;-.7407,3.6513,1.0028;-4.0703,-.7901,1.4767;3.2555,-1.7576,-1.0452;3.8558,-1.3196,-1.6588;-2.6294,1.4363,-.1226;-2.2581,2.2734,.3277;3.499,-1.4821,-.1049;-2.9217,.7233,.5706;-1.6908,3.5047,.9926;-2.109,4.355,.8295;3.7601,-.9662,1.3358;4.0204,-1.586,2.0225;-3.2118,-.3582,1.5181;-2.5389,-1.0462,1.4494;.5061,-2.0637,-1.933; 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 659.8130994220 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 1.911e-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 0.078 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 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