Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8553,.2893,.1153;1.4405,-.683,.8879;-.2316,.884,.802;1.744,1.2769,-.2662;.3397,-.3721,-1.1419;-.2194,-1.2377,-1.0238;-.0615,.2515,-1.8368;-.7918,3.2947,-.4235;.4787,-2.7958,1.7747;-1.1952,-.0916,2.1216;-.648,1.3035,-2.7946;-.1232,1.4103,-3.5911;-.9754,-2.4671,-.7964;-.7972,-2.7685,.1406;-.5658,2.1492,-2.2948;-1.928,-2.3627,-.867;-.458,-3.0012,1.7117;-.9026,-2.2611,2.1766;-.1818,3.3957,-1.1591;.6553,3.0646,-.8128;-1.5761,-.7242,2.7457;-1.2445,-.46,3.6077; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.8876085398 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.006e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8553,.2893,.1153;1.4405,-.683,.8879;-.2316,.884,.802;1.744,1.2769,-.2662;.3397,-.3721,-1.1419;-.2194,-1.2377,-1.0238;-.0615,.2515,-1.8368;-.7918,3.2947,-.4235;.4787,-2.7958,1.7747;-1.1952,-.0916,2.1216;-.648,1.3035,-2.7946;-.1232,1.4103,-3.5911;-.9754,-2.4671,-.7964;-.7972,-2.7685,.1406;-.5658,2.1492,-2.2948;-1.928,-2.3627,-.867;-.458,-3.0012,1.7117;-.9026,-2.2611,2.1766;-.1818,3.3957,-1.1591;.6553,3.0646,-.8128;-1.5761,-.7242,2.7457;-1.2445,-.46,3.6077; -781.68923455 676.88760854 -1458.57684309 -2432.46569199 973.88884891 -1558.69426663 777.00503209 2.00602854 45.999969592681 45.999969592681 91.999939185362 -49.229672346168 -4.184807005248 -53.414479351416 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9450 -681.6808 -681.6064 -531.3955 -531.0880 -531.0621 -530.8179 -530.7431 -530.3851 -192.3947 -35.7804 -34.4910 -34.4564 -31.7698 -31.2401 -30.9326 -30.8021 -30.6403 -30.1619 -17.9055 -17.8532 -16.9710 -16.7797 -16.7008 -16.6866 -16.2446 -16.0275 -15.4225 -15.1287 -13.8133 -13.4472 -13.1684 -13.0956 -12.7678 -12.6664 -12.4613 -12.3285 -12.0611 -11.8490 -11.6124 -11.4388 -10.9603 -10.7356 -10.6059 -10.4637 -10.1335 2.5768 2.9980 3.6404 3.9446 4.6218 5.4713 5.9714 6.6525 7.3678 7.7521 8.1393 8.4254 8.6073 8.9669 10.0392 10.3707 11.1318 12.8077 14.4823 14.9603 21.3817 22.2064 22.3144 22.9527 23.2916 23.6965 24.1229 24.9221 25.0473 25.3181 25.7905 26.3389 26.4241 26.9983 27.0239 27.5797 27.8617 28.4501 29.6109 29.8000 30.0593 30.7031 31.0060 31.2177 31.4583 31.6629 32.0445 32.1570 32.5897 33.1150 33.2426 33.7416 33.9240 34.1261 34.4501 34.8086 35.3558 35.6338 36.5084 36.9963 37.3981 37.6277 38.3767 39.8493 40.2790 41.2912 42.1451 45.0270 45.8055 46.2214 46.7813 47.1629 47.4168 47.6249 47.7599 47.8467 47.9095 48.0264 48.0657 48.1386 48.2528 48.4696 48.5422 48.6758 48.7092 48.8215 49.0770 49.4234 50.3594 51.6829 52.0231 52.4727 52.8046 53.4050 53.7539 56.2905 57.4097 59.7498 64.9884 66.5991 67.0417 67.6417 67.9710 68.2730 68.7176 69.2197 69.7295 72.2113 73.4137 73.8272 74.4120 75.3191 76.3488 80.0774 82.6495 88.2616 88.9470 89.4026 270.1480 687.5029 688.4736 691.4589 693.4028 695.3256 697.9981 890.1400 892.1536 899.7613 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729990 -0.368145 -0.416218 -0.376737 -0.806368 0.520217 0.509395 0.440727 0.437873 0.460405 -0.864047 0.437124 -0.872704 0.474739 0.465384 0.433456 -0.864761 0.456367 -0.832613 0.459848 -0.852161 0.428229 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2700 9.3681 9.4162 9.3767 8.8064 0.4798 0.4906 0.5593 0.5621 0.5396 8.8640 0.5629 8.8727 0.5253 0.5346 0.5665 8.8648 0.5436 8.8326 0.5402 8.8522 0.5718 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7300 -0.3681 -0.4162 -0.3767 -0.8064 0.5202 0.5094 0.4407 0.4379 0.4604 -0.8640 0.4371 -0.8727 0.4747 0.4654 0.4335 -0.8648 0.4564 -0.8326 0.4598 -0.8522 0.4282 3.6225 1.0435 0.9931 1.0348 1.8248 0.7506 0.7651 0.7907 0.7978 0.8000 1.6931 0.7906 1.6839 0.8014 0.8068 0.7938 1.6913 0.8144 1.7211 0.7903 1.6815 0.7978 3.6225 1.0435 0.9931 1.0348 1.8248 0.7506 0.7651 0.7907 0.7978 0.8000 1.6931 0.7906 1.6839 0.8014 0.8068 0.7938 1.6913 0.8144 1.7211 0.7903 1.6815 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 0.8575 0.9498 0.7309 0.5007 0.5409 0.2426 0.2168 0.7840 0.7793 0.7099 0.7894 0.6488 0.6056 0.7911 0.1943 0.1570 0.6727 0.1409 0.7385 0.7989 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 17 20 18 19 20 21 -0.008199995 -781.621297723718 -9.83145 9.06651 -0.76495 -3.29038 3.95232 0.66194 -2.58376 2.47825 -0.10551 1.01707 2.58520 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8562,.2889,.1149;1.44,-.6834,.8883;-.2309,.8841,.8005;1.7462,1.2757,-.2659;.3411,-.3722,-1.1428;-.219,-1.2376,-1.025;-.0603,.2517,-1.8372;-.7926,3.2954,-.4244;.4783,-2.7957,1.7756;-1.1964,-.0894,2.1234;-.6478,1.3031,-2.7948;-.1231,1.4117,-3.5911;-.9769,-2.466,-.7965;-.7959,-2.7686,.1398;-.568,2.149,-2.2946;-1.9287,-2.3637,-.8667;-.4586,-3.0015,1.7121;-.9034,-2.2623,2.1779;-.1821,3.3957,-1.1598;.655,3.0656,-.8123;-1.5739,-.7252,2.7464;-1.2459,-.4608,3.6079; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.8540895252 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.009e-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 0.008 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8562,.2889,.1149;1.44,-.6834,.8883;-.2309,.8841,.8005;1.7462,1.2757,-.2659;.3411,-.3722,-1.1428;-.219,-1.2376,-1.025;-.0603,.2517,-1.8372;-.7926,3.2954,-.4244;.4783,-2.7957,1.7756;-1.1964,-.0894,2.1234;-.6478,1.3031,-2.7948;-.1231,1.4117,-3.5911;-.9769,-2.466,-.7965;-.7959,-2.7686,.1398;-.568,2.149,-2.2946;-1.9287,-2.3637,-.8667;-.4586,-3.0015,1.7121;-.9034,-2.2623,2.1779;-.1821,3.3957,-1.1598;.655,3.0656,-.8123;-1.5739,-.7252,2.7464;-1.2459,-.4608,3.6079; -781.68919696 676.85408953 -1458.54328649 -2432.40794135 973.86465486 -1558.69760334 777.00840638 2.00602412 45.999969232273 45.999969232273 91.999938464546 -49.230198035696 -4.184828119051 -53.415026154747 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.8433 -11.6071 -11.4349 -10.9590 -10.7340 -10.6038 -10.4657 -10.1287 2.5796 3.0026 3.6482 3.9471 4.6270 5.4679 5.9750 6.6536 7.3729 7.7512 8.1421 8.4289 8.6058 8.9703 10.0366 10.3712 11.1354 12.8131 14.4833 14.9672 21.3890 22.2036 22.3197 22.9511 23.2974 23.7035 24.1260 24.9246 25.0523 25.3270 25.7980 26.3384 26.4272 26.9981 27.0233 27.5802 27.8571 28.4532 29.6099 29.8021 30.0623 30.7054 31.0028 31.2180 31.4658 31.6658 32.0484 32.1709 32.5896 33.1156 33.2457 33.7392 33.9266 34.1282 34.4506 34.8118 35.3592 35.6402 36.5137 36.9952 37.3990 37.6285 38.3757 39.8493 40.2747 41.2880 42.1442 45.0324 45.8144 46.2259 46.7840 47.1651 47.4175 47.6261 47.7633 47.8485 47.9090 48.0263 48.0644 48.1399 48.2510 48.4730 48.5462 48.6752 48.7128 48.8287 49.0813 49.4247 50.3597 51.6903 52.0222 52.4738 52.8017 53.4087 53.7482 56.2951 57.4137 59.7544 64.9785 66.6063 67.0496 67.6503 67.9633 68.2730 68.7375 69.2285 69.7347 72.2080 73.4142 73.8204 74.4329 75.3182 76.3428 80.0658 82.6513 88.2692 88.9545 89.4047 270.1552 687.4980 688.4654 691.4464 693.3920 695.3160 697.9949 890.1481 892.1596 899.7684 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729748 -0.368102 -0.416143 -0.376768 -0.806381 0.520285 0.509417 0.440698 0.437799 0.460398 -0.864056 0.437122 -0.873066 0.474834 0.465392 0.433677 -0.864880 0.456625 -0.832546 0.459865 -0.852359 0.428445 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2703 9.3681 9.4161 9.3768 8.8064 0.4797 0.4906 0.5593 0.5622 0.5396 8.8641 0.5629 8.8731 0.5252 0.5346 0.5663 8.8649 0.5434 8.8325 0.5401 8.8524 0.5716 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7297 -0.3681 -0.4161 -0.3768 -0.8064 0.5203 0.5094 0.4407 0.4378 0.4604 -0.8641 0.4371 -0.8731 0.4748 0.4654 0.4337 -0.8649 0.4566 -0.8325 0.4599 -0.8524 0.4284 3.6229 1.0436 0.9931 1.0347 1.8250 0.7505 0.7651 0.7907 0.7979 0.8000 1.6931 0.7906 1.6835 0.8013 0.8068 0.7936 1.6912 0.8141 1.7212 0.7902 1.6813 0.7975 3.6229 1.0436 0.9931 1.0347 1.8250 0.7505 0.7651 0.7907 0.7979 0.8000 1.6931 0.7906 1.6835 0.8013 0.8068 0.7936 1.6912 0.8141 1.7212 0.7902 1.6813 0.7975 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9862 0.8579 0.9500 0.7307 0.5009 0.5409 0.2422 0.2167 0.7840 0.7794 0.7102 0.7894 0.6489 0.6056 0.7909 0.1942 0.1569 0.6728 0.1406 0.7387 0.7986 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 16 17 17 20 18 19 20 21 -0.008197392 -781.621301718355 -9.84212 9.07009 -0.77203 -3.28483 3.95067 0.66584 -2.57948 2.47752 -0.10196 1.02459 2.60429 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8562,.2889,.1149;1.44,-.6834,.8883;-.2309,.8841,.8005;1.7462,1.2757,-.2659;.3411,-.3722,-1.1428;-.219,-1.2376,-1.025;-.0603,.2517,-1.8372;-.7926,3.2954,-.4244;.4783,-2.7957,1.7756;-1.1964,-.0894,2.1234;-.6478,1.3031,-2.7948;-.1231,1.4117,-3.5911;-.9769,-2.466,-.7965;-.7959,-2.7686,.1398;-.568,2.149,-2.2946;-1.9287,-2.3637,-.8667;-.4586,-3.0015,1.7121;-.9034,-2.2623,2.1779;-.1821,3.3957,-1.1598;.655,3.0656,-.8123;-1.5739,-.7252,2.7464;-1.2459,-.4608,3.6079; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.8540895252 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.009e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8562,.2889,.1149;1.44,-.6834,.8883;-.2309,.8841,.8005;1.7462,1.2757,-.2659;.3411,-.3722,-1.1428;-.219,-1.2376,-1.025;-.0603,.2517,-1.8372;-.7926,3.2954,-.4244;.4783,-2.7957,1.7756;-1.1964,-.0894,2.1234;-.6478,1.3031,-2.7948;-.1231,1.4117,-3.5911;-.9769,-2.466,-.7965;-.7959,-2.7686,.1398;-.568,2.149,-2.2946;-1.9287,-2.3637,-.8667;-.4586,-3.0015,1.7121;-.9034,-2.2623,2.1779;-.1821,3.3957,-1.1598;.655,3.0656,-.8123;-1.5739,-.7252,2.7464;-1.2459,-.4608,3.6079; -781.68918766 676.85408953 -1458.54327719 -2432.40742160 973.86414441 -1558.69700698 777.00781932 2.00602487 45.999969232069 45.999969232069 91.999938464138 -49.230181058576 -4.184827421255 -53.415008479830 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 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-11.8431 -11.6072 -11.4350 -10.9591 -10.7339 -10.6032 -10.4644 -10.1287 2.5797 3.0027 3.6484 3.9472 4.6271 5.4679 5.9753 6.6536 7.3729 7.7513 8.1421 8.4289 8.6059 8.9704 10.0367 10.3713 11.1352 12.8131 14.4833 14.9672 21.3891 22.2036 22.3199 22.9512 23.2976 23.7036 24.1261 24.9247 25.0523 25.3272 25.7985 26.3383 26.4273 26.9983 27.0236 27.5806 27.8573 28.4533 29.6098 29.8021 30.0625 30.7055 31.0028 31.2180 31.4663 31.6664 32.0485 32.1715 32.5900 33.1157 33.2458 33.7392 33.9266 34.1281 34.4507 34.8119 35.3593 35.6402 36.5136 36.9953 37.3990 37.6285 38.3757 39.8492 40.2747 41.2881 42.1442 45.0324 45.8143 46.2258 46.7840 47.1652 47.4176 47.6262 47.7633 47.8490 47.9098 48.0268 48.0648 48.1401 48.2510 48.4730 48.5462 48.6753 48.7130 48.8288 49.0814 49.4253 50.3601 51.6905 52.0224 52.4738 52.8018 53.4089 53.7487 56.2951 57.4136 59.7542 64.9785 66.6064 67.0500 67.6502 67.9633 68.2732 68.7381 69.2286 69.7347 72.2080 73.4150 73.8203 74.4330 75.3186 76.3429 80.0657 82.6511 88.2691 88.9544 89.4046 270.1551 687.4980 688.4670 691.4484 693.3924 695.3168 697.9947 890.1480 892.1596 899.7683 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.729751 -0.368100 -0.416144 -0.376769 -0.806400 0.520282 0.509420 0.440699 0.437802 0.460374 -0.864058 0.437123 -0.873018 0.474821 0.465393 0.433659 -0.864896 0.456623 -0.832547 0.459865 -0.852303 0.428423 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2702 9.3681 9.4161 9.3768 8.8064 0.4797 0.4906 0.5593 0.5622 0.5396 8.8641 0.5629 8.8730 0.5252 0.5346 0.5663 8.8649 0.5434 8.8325 0.5401 8.8523 0.5716 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7298 -0.3681 -0.4161 -0.3768 -0.8064 0.5203 0.5094 0.4407 0.4378 0.4604 -0.8641 0.4371 -0.8730 0.4748 0.4654 0.4337 -0.8649 0.4566 -0.8325 0.4599 -0.8523 0.4284 3.6229 1.0436 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