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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2293,-.2967,-.535;-1.1392,.1698,.3757;.4952,.7871,-1.0996;.6744,-1.1992,.0135;-.9789,-.9669,-1.65;-2.0971,-1.2257,-1.5471;1.8067,1.2947,-.4569;3.9449,-.9754,1.3449;2.5652,3.7456,2.2591;-4.555,-1.6382,1.6007;2.657,1.5079,.0248;2.5747,2.3728,.555;-3.2916,-1.5104,-1.4242;-3.8744,-.9018,-1.8902;2.9094,.7049,.626;-3.5533,-1.5298,-.4543;2.448,3.6892,1.3057;2.8309,4.4842,.9214;3.1415,-.4657,1.4877;2.3981,-1.0728,1.383;-3.7472,-1.4956,1.1022;-3.2093,-.864,1.5866;-.4824,-1.635,-2.136; 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 653.0925630891 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 1.933e-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 0.017 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2293,-.2967,-.535;-1.1392,.1698,.3757;.4952,.7871,-1.0996;.6744,-1.1992,.0135;-.9789,-.9669,-1.65;-2.0971,-1.2257,-1.5471;1.8067,1.2947,-.4569;3.9449,-.9754,1.3449;2.5652,3.7456,2.2591;-4.555,-1.6382,1.6007;2.657,1.5079,.0248;2.5747,2.3728,.555;-3.2916,-1.5104,-1.4242;-3.8744,-.9018,-1.8902;2.9094,.7049,.626;-3.5533,-1.5298,-.4543;2.448,3.6892,1.3057;2.8309,4.4842,.9214;3.1415,-.4657,1.4877;2.3981,-1.0728,1.383;-3.7472,-1.4956,1.1022;-3.2093,-.864,1.5866;-.4824,-1.635,-2.136; -782.04827283 653.09256309 -1435.14083592 -2372.23608491 937.09524900 -1559.37956166 777.33128883 2.00606818 45.999952239616 45.999952239616 91.999904479232 -49.270933447033 -4.187499613567 -53.458433060600 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 -685.4476 -685.0936 -684.9190 -535.8127 -535.0565 -535.0146 -534.8998 -534.8753 -534.3457 -195.8259 -39.2235 -37.9837 -37.8104 -36.2660 -35.4412 -35.0370 -34.8587 -34.5701 -34.1926 -22.0204 -21.8186 -21.3949 -21.1080 -20.9146 -20.8656 -20.7484 -20.2285 -19.5586 -18.8839 -18.5503 -17.7230 -17.2607 -16.7271 -16.4106 -16.3959 -16.2523 -15.9572 -15.6949 -15.5593 -15.3532 -14.9884 -14.8866 -14.7702 -14.7013 -14.4830 -14.1105 -0.8168 -0.4876 -0.2735 0.3640 0.8824 1.7236 1.8133 2.1273 2.2469 4.2345 4.3261 4.5284 4.8240 5.6338 5.9328 6.2109 7.0916 8.1974 9.0675 10.5203 11.5037 16.8674 18.1316 18.3567 18.6576 18.8406 19.2667 19.5518 20.0075 21.0491 21.1409 21.6566 21.8940 22.1455 22.4363 22.5369 22.8359 23.3574 23.8842 24.2366 25.1084 25.8546 26.6429 26.8609 27.1925 27.5750 27.6982 27.9275 28.4293 28.7031 29.2751 29.5558 29.6960 29.9518 30.3113 30.8276 31.0676 31.5653 31.6604 32.0707 32.7399 33.4546 33.9822 34.1130 34.3802 36.0341 36.3858 36.7594 39.4045 41.6041 41.8520 42.1514 42.5625 43.0982 43.7559 43.8018 43.8221 43.9190 44.0146 44.0483 44.1977 44.4603 44.6402 44.9641 45.1383 45.4383 45.5804 45.7799 45.8692 46.5108 46.8857 47.0352 47.7875 48.6907 48.9198 49.3779 49.9142 52.1754 56.5855 60.8770 61.1072 61.3896 61.7254 62.8821 64.5160 65.2790 66.6685 67.9345 68.2719 68.9856 69.7646 70.0139 72.5193 74.3641 75.7591 77.8310 78.7376 84.1478 85.2794 85.8531 266.8800 683.5351 683.9751 686.8812 689.5909 693.2038 694.0723 886.7339 887.4836 895.3770 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 0.764381 -0.359731 -0.397914 -0.387302 -0.761856 0.543837 0.530414 0.468927 0.469317 0.462782 -0.877810 0.514322 -0.859216 0.470381 0.511433 0.504614 -0.828483 0.471438 -0.833861 0.478686 -0.835067 0.464951 0.485756 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 4.2356 9.3597 9.3979 9.3873 8.7619 0.4562 0.4696 0.5311 0.5307 0.5372 8.8778 0.4857 8.8592 0.5296 0.4886 0.4954 8.8285 0.5286 8.8339 0.5213 8.8351 0.5350 0.5142 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 0.7644 -0.3597 -0.3979 -0.3873 -0.7619 0.5438 0.5304 0.4689 0.4693 0.4628 -0.8778 0.5143 -0.8592 0.4704 0.5114 0.5046 -0.8285 0.4714 -0.8339 0.4787 -0.8351 0.4650 0.4858 3.5583 1.0527 1.0161 1.0226 1.8769 0.7063 0.7425 0.7647 0.7639 0.7702 1.7221 0.7621 1.7242 0.7643 0.7634 0.7692 1.7383 0.7618 1.7447 0.7703 1.7192 0.7724 0.7491 3.5583 1.0527 1.0161 1.0226 1.8769 0.7063 0.7425 0.7647 0.7639 0.7702 1.7221 0.7621 1.7242 0.7643 0.7634 0.7692 1.7383 0.7618 1.7447 0.7703 1.7192 0.7724 0.7491 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0020 0.8191 0.9421 0.7341 0.1576 0.3666 0.7363 0.3328 0.5777 0.7627 0.7618 0.7672 0.5539 0.5270 0.2042 0.7598 0.5837 0.2329 0.1799 0.7599 0.7269 0.7572 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007340401 -781.984162264714 1.17930 -0.66684 0.51246 2.69721 -1.76630 0.93091 4.72792 -3.59137 1.13655 1.55594 3.95489 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2283,-.2979,-.5357;-1.1381,.1676,.3759;.495,.7872,-1.0999;.6761,-1.1999,.0109;-.9791,-.9675,-1.6507;-2.0971,-1.2268,-1.5474;1.8065,1.2944,-.457;3.9442,-.9751,1.3462;2.562,3.7474,2.2577;-4.5548,-1.6379,1.6008;2.6561,1.5079,.0257;2.5733,2.3732,.5554;-3.2919,-1.5105,-1.4239;-3.8742,-.9008,-1.8891;2.9085,.7049,.627;-3.5527,-1.5291,-.4538;2.4486,3.69,1.3049;2.8341,4.4837,.923;3.1405,-.4657,1.4883;2.398,-1.0736,1.3824;-3.7469,-1.4945,1.1029;-3.2086,-.864,1.5882;-.4829,-1.6342,-2.1387; 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 653.1067957670 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 1.934e-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 0.033 sec Total time needed 0.040 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2283,-.2979,-.5357;-1.1381,.1676,.3759;.495,.7872,-1.0999;.6761,-1.1999,.0109;-.9791,-.9675,-1.6507;-2.0971,-1.2268,-1.5474;1.8065,1.2944,-.457;3.9442,-.9751,1.3462;2.562,3.7474,2.2577;-4.5548,-1.6379,1.6008;2.6561,1.5079,.0257;2.5733,2.3732,.5554;-3.2919,-1.5105,-1.4239;-3.8742,-.9008,-1.8891;2.9085,.7049,.627;-3.5527,-1.5291,-.4538;2.4486,3.69,1.3049;2.8341,4.4837,.923;3.1405,-.4657,1.4883;2.398,-1.0736,1.3824;-3.7469,-1.4945,1.1029;-3.2086,-.864,1.5882;-.4829,-1.6342,-2.1387; -782.04827050 653.10679577 -1435.15506627 -2372.26191172 937.10684546 -1559.38394046 777.33566995 2.00606250 45.999952364171 45.999952364171 91.999904728342 -49.271481893108 -4.187544043294 -53.459025936402 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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-17.7266 -17.2618 -16.7318 -16.4113 -16.3974 -16.2520 -15.9564 -15.6953 -15.5585 -15.3542 -14.9896 -14.8897 -14.7721 -14.7013 -14.4827 -14.1096 -0.8117 -0.4859 -0.2713 0.3649 0.8835 1.7327 1.8143 2.1270 2.2481 4.2329 4.3276 4.5275 4.8251 5.6344 5.9360 6.2116 7.0909 8.1922 9.0659 10.5239 11.5033 16.8674 18.1320 18.3544 18.6544 18.8357 19.2674 19.5542 20.0020 21.0484 21.1417 21.6672 21.9040 22.1559 22.4408 22.5391 22.8360 23.3613 23.8820 24.2369 25.1101 25.8559 26.6457 26.8614 27.1982 27.5787 27.7003 27.9290 28.4300 28.7040 29.2752 29.5563 29.6917 29.9542 30.3095 30.8276 31.0664 31.5646 31.6595 32.0701 32.7402 33.4534 33.9784 34.1151 34.3838 36.0335 36.3900 36.7627 39.4046 41.6041 41.8500 42.1544 42.5647 43.1012 43.7549 43.8006 43.8206 43.9141 44.0144 44.0399 44.1960 44.4605 44.6403 44.9683 45.1366 45.4359 45.5818 45.7798 45.8686 46.5146 46.8851 47.0327 47.7871 48.6866 48.9236 49.3740 49.9139 52.1738 56.5720 60.8910 61.1295 61.3909 61.7281 62.8705 64.5179 65.2791 66.6658 67.9768 68.2736 68.9891 69.7699 70.0215 72.5250 74.3710 75.7615 77.8257 78.7343 84.1484 85.2775 85.8591 266.8777 683.5384 683.9746 686.8824 689.5939 693.2057 694.0714 886.7373 887.4825 895.3792 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 0.764489 -0.359841 -0.398021 -0.386863 -0.762107 0.543799 0.530416 0.468912 0.469291 0.462780 -0.877927 0.514478 -0.859147 0.470352 0.511483 0.504609 -0.828545 0.471427 -0.833805 0.478669 -0.835119 0.464971 0.485699 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 4.2355 9.3598 9.3980 9.3869 8.7621 0.4562 0.4696 0.5311 0.5307 0.5372 8.8779 0.4855 8.8591 0.5296 0.4885 0.4954 8.8285 0.5286 8.8338 0.5213 8.8351 0.5350 0.5143 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 0.7645 -0.3598 -0.3980 -0.3869 -0.7621 0.5438 0.5304 0.4689 0.4693 0.4628 -0.8779 0.5145 -0.8591 0.4704 0.5115 0.5046 -0.8285 0.4714 -0.8338 0.4787 -0.8351 0.4650 0.4857 3.5582 1.0525 1.0159 1.0232 1.8765 0.7064 0.7425 0.7647 0.7638 0.7702 1.7220 0.7619 1.7243 0.7644 0.7633 0.7692 1.7383 0.7618 1.7448 0.7703 1.7191 0.7724 0.7491 3.5582 1.0525 1.0159 1.0232 1.8765 0.7064 0.7425 0.7647 0.7638 0.7702 1.7220 0.7619 1.7243 0.7644 0.7633 0.7692 1.7383 0.7618 1.7448 0.7703 1.7191 0.7724 0.7491 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0019 0.8189 0.9428 0.7336 0.1576 0.3666 0.7364 0.3328 0.5776 0.7627 0.7619 0.7671 0.5539 0.5270 0.2040 0.7599 0.5838 0.2329 0.1799 0.7600 0.7269 0.7572 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007340357 -781.984168979002 1.17266 -0.65968 0.51298 2.70559 -1.77375 0.93185 4.73508 -3.59582 1.13926 1.55865 3.96178 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2257,-.3011,-.5379;-1.1347,.1631,.3754;.4958,.7858,-1.1017;.6798,-1.2028,.0049;-.9795,-.9689,-1.653;-2.0974,-1.2277,-1.5478;1.8044,1.2947,-.4553;3.9426,-.9742,1.3493;2.5518,3.7516,2.2558;-4.5539,-1.6371,1.6016;2.6537,1.5078,.0279;2.5728,2.3745,.5559;-3.2925,-1.5104,-1.4229;-3.8739,-.8982,-1.886;2.9058,.7048,.6295;-3.5512,-1.5282,-.4524;2.4495,3.692,1.3026;2.8432,4.4834,.9258;3.1378,-.466,1.4897;2.3973,-1.0759,1.3807;-3.7459,-1.4918,1.1047;-3.2067,-.8638,1.5922;-.4845,-1.6326,-2.146; 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 653.1228941563 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 1.935e-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 0.035 sec Total time needed 0.041 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2257,-.3011,-.5379;-1.1347,.1631,.3754;.4958,.7858,-1.1017;.6798,-1.2028,.0049;-.9795,-.9689,-1.653;-2.0974,-1.2277,-1.5478;1.8044,1.2947,-.4553;3.9426,-.9742,1.3493;2.5518,3.7516,2.2558;-4.5539,-1.6371,1.6016;2.6537,1.5078,.0279;2.5728,2.3745,.5559;-3.2925,-1.5104,-1.4229;-3.8739,-.8982,-1.886;2.9058,.7048,.6295;-3.5512,-1.5282,-.4524;2.4495,3.692,1.3026;2.8432,4.4834,.9258;3.1378,-.466,1.4897;2.3973,-1.0759,1.3807;-3.7459,-1.4918,1.1047;-3.2067,-.8638,1.5922;-.4845,-1.6326,-2.146; -782.04826680 653.12289416 -1435.17116096 -2372.29252550 937.12136454 -1559.38589616 777.33762936 2.00605996 45.999952636281 45.999952636281 91.999905272562 -49.271788038013 -4.187578154653 -53.459366192666 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 -685.4452 -685.1047 -684.9179 -535.8061 -535.0530 -535.0172 -534.8980 -534.8712 -534.3411 -195.8285 -39.2268 -37.9855 -37.8180 -36.2602 -35.4376 -35.0557 -34.8682 -34.5645 -34.1889 -22.0205 -21.8199 -21.3905 -21.1064 -20.9078 -20.8747 -20.7436 -20.2321 -19.5608 -18.8865 -18.5527 -17.7299 -17.2632 -16.7365 -16.4119 -16.3973 -16.2511 -15.9536 -15.6955 -15.5566 -15.3558 -14.9910 -14.8910 -14.7732 -14.7003 -14.4814 -14.1075 -0.8075 -0.4839 -0.2699 0.3659 0.8855 1.7380 1.8163 2.1276 2.2503 4.2299 4.3304 4.5256 4.8274 5.6371 5.9440 6.2197 7.0916 8.1827 9.0631 10.5285 11.5045 16.8699 18.1341 18.3493 18.6543 18.8234 19.2680 19.5596 19.9886 21.0520 21.1437 21.6775 21.9128 22.1684 22.4481 22.5441 22.8357 23.3687 23.8762 24.2370 25.1148 25.8581 26.6507 26.8600 27.2062 27.5847 27.7049 27.9295 28.4327 28.7077 29.2776 29.5544 29.6829 29.9605 30.3058 30.8287 31.0592 31.5606 31.6591 32.0706 32.7378 33.4489 33.9715 34.1165 34.3942 36.0346 36.4045 36.7707 39.4141 41.6050 41.8462 42.1611 42.5713 43.1056 43.7546 43.7993 43.8189 43.9133 44.0143 44.0336 44.1965 44.4658 44.6411 44.9779 45.1374 45.4283 45.5855 45.7811 45.8676 46.5234 46.8846 47.0281 47.7892 48.6825 48.9296 49.3770 49.9138 52.1723 56.5462 60.9112 61.1456 61.3905 61.7339 62.8457 64.5216 65.2767 66.6627 68.0050 68.2756 68.9958 69.7811 70.0420 72.5337 74.3834 75.7753 77.8138 78.7248 84.1540 85.2743 85.8710 266.8729 683.5454 683.9738 686.8874 689.5973 693.2134 694.0738 886.7451 887.4819 895.3862 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 0.764636 -0.360101 -0.398230 -0.385866 -0.762650 0.543753 0.530494 0.468884 0.469181 0.462772 -0.878258 0.514639 -0.858973 0.470265 0.511597 0.504597 -0.828421 0.471340 -0.833730 0.478662 -0.835229 0.464995 0.485642 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 4.2354 9.3601 9.3982 9.3859 8.7626 0.4562 0.4695 0.5311 0.5308 0.5372 8.8783 0.4854 8.8590 0.5297 0.4884 0.4954 8.8284 0.5287 8.8337 0.5213 8.8352 0.5350 0.5144 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 0.7646 -0.3601 -0.3982 -0.3859 -0.7626 0.5438 0.5305 0.4689 0.4692 0.4628 -0.8783 0.5146 -0.8590 0.4703 0.5116 0.5046 -0.8284 0.4713 -0.8337 0.4787 -0.8352 0.4650 0.4856 3.5580 1.0521 1.0156 1.0246 1.8758 0.7064 0.7424 0.7647 0.7639 0.7702 1.7215 0.7617 1.7247 0.7644 0.7632 0.7693 1.7384 0.7618 1.7449 0.7702 1.7189 0.7724 0.7492 3.5580 1.0521 1.0156 1.0246 1.8758 0.7064 0.7424 0.7647 0.7639 0.7702 1.7215 0.7617 1.7247 0.7644 0.7632 0.7693 1.7384 0.7618 1.7449 0.7702 1.7189 0.7724 0.7492 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0016 0.8185 0.9442 0.7327 0.1578 0.3667 0.7364 0.3328 0.5774 0.7627 0.7620 0.7671 0.5538 0.5268 0.2038 0.7600 0.5840 0.2328 0.1797 0.7601 0.7270 0.7572 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007340008 -781.984176161769 1.15250 -0.63980 0.51271 2.73191 -1.79533 0.93658 4.75997 -3.61089 1.14908 1.56858 3.98702 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2247,-.3027,-.5394;-1.1333,.1616,.3742;.4972,.784,-1.1032;.6803,-1.2049,.0029;-.9794,-.9696,-1.6546;-2.0971,-1.2283,-1.5487;1.8049,1.294,-.4563;3.9418,-.9736,1.3502;2.5462,3.7535,2.2561;-4.5529,-1.637,1.603;2.6526,1.5081,.0295;2.5696,2.3747,.5571;-3.2926,-1.5096,-1.422;-3.8738,-.8964,-1.8842;2.9045,.705,.6311;-3.5503,-1.5271,-.4512;2.4496,3.6935,1.3018;2.8486,4.4835,.9264;3.1363,-.4664,1.4903;2.3965,-1.0769,1.3799;-3.745,-1.4911,1.106;-3.2057,-.8635,1.594;-.4849,-1.632,-2.1499; 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 653.1146672448 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 1.936e-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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2247,-.3027,-.5394;-1.1333,.1616,.3742;.4972,.784,-1.1032;.6803,-1.2049,.0029;-.9794,-.9696,-1.6546;-2.0971,-1.2283,-1.5487;1.8049,1.294,-.4563;3.9418,-.9736,1.3502;2.5462,3.7535,2.2561;-4.5529,-1.637,1.603;2.6526,1.5081,.0295;2.5696,2.3747,.5571;-3.2926,-1.5096,-1.422;-3.8738,-.8964,-1.8842;2.9045,.705,.6311;-3.5503,-1.5271,-.4512;2.4496,3.6935,1.3018;2.8486,4.4835,.9264;3.1363,-.4664,1.4903;2.3965,-1.0769,1.3799;-3.745,-1.4911,1.106;-3.2057,-.8635,1.594;-.4849,-1.632,-2.1499; -782.04826874 653.11466724 -1435.16293598 -2372.27864958 937.11571360 -1559.38444937 777.33618063 2.00606184 45.999952375222 45.999952375222 91.999904750444 -49.271582947530 -4.187558675186 -53.459141622715 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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-17.2625 -16.7354 -16.4121 -16.3974 -16.2510 -15.9528 -15.6960 -15.5564 -15.3559 -14.9914 -14.8894 -14.7723 -14.6994 -14.4819 -14.1070 -0.8094 -0.4839 -0.2710 0.3652 0.8856 1.7333 1.8164 2.1281 2.2508 4.2272 4.3312 4.5254 4.8294 5.6374 5.9463 6.2184 7.0903 8.1816 9.0627 10.5265 11.5039 16.8738 18.1359 18.3483 18.6514 18.8200 19.2669 19.5613 19.9839 21.0532 21.1450 21.6780 21.9074 22.1648 22.4479 22.5464 22.8356 23.3668 23.8724 24.2368 25.1179 25.8572 26.6526 26.8604 27.2067 27.5870 27.7047 27.9298 28.4330 28.7055 29.2746 29.5527 29.6805 29.9617 30.3041 30.8302 31.0590 31.5605 31.6574 32.0704 32.7358 33.4451 33.9711 34.1134 34.3970 36.0352 36.4139 36.7761 39.4157 41.6071 41.8472 42.1627 42.5732 43.1094 43.7560 43.8004 43.8194 43.9165 44.0153 44.0385 44.1971 44.4659 44.6416 44.9792 45.1384 45.4219 45.5845 45.7809 45.8675 46.5240 46.8853 47.0282 47.7900 48.6792 48.9348 49.3752 49.9118 52.1739 56.5444 60.9125 61.1356 61.3890 61.7358 62.8361 64.5159 65.2764 66.6598 67.9825 68.2762 68.9988 69.7869 70.0475 72.5363 74.3803 75.7775 77.8092 78.7229 84.1533 85.2757 85.8695 266.8731 683.5404 683.9723 686.8848 689.5996 693.2128 694.0700 886.7452 887.4819 895.3870 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 0.764627 -0.360122 -0.398283 -0.385692 -0.762690 0.543764 0.530482 0.468876 0.469229 0.462757 -0.878323 0.514724 -0.858979 0.470221 0.511621 0.504599 -0.828581 0.471415 -0.833728 0.478673 -0.835207 0.464968 0.485650 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 4.2354 9.3601 9.3983 9.3857 8.7627 0.4562 0.4695 0.5311 0.5308 0.5372 8.8783 0.4853 8.8590 0.5298 0.4884 0.4954 8.8286 0.5286 8.8337 0.5213 8.8352 0.5350 0.5144 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 0.7646 -0.3601 -0.3983 -0.3857 -0.7627 0.5438 0.5305 0.4689 0.4692 0.4628 -0.8783 0.5147 -0.8590 0.4702 0.5116 0.5046 -0.8286 0.4714 -0.8337 0.4787 -0.8352 0.4650 0.4856 3.5580 1.0521 1.0156 1.0249 1.8758 0.7064 0.7424 0.7647 0.7639 0.7702 1.7214 0.7615 1.7246 0.7645 0.7631 0.7693 1.7382 0.7618 1.7449 0.7702 1.7189 0.7724 0.7492 3.5580 1.0521 1.0156 1.0249 1.8758 0.7064 0.7424 0.7647 0.7639 0.7702 1.7214 0.7615 1.7246 0.7645 0.7631 0.7693 1.7382 0.7618 1.7449 0.7702 1.7189 0.7724 0.7492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0016 0.8184 0.9444 0.7325 0.1578 0.3669 0.7364 0.3326 0.5774 0.7628 0.7620 0.7671 0.5537 0.5267 0.2038 0.7600 0.5841 0.2328 0.1796 0.7600 0.7269 0.7573 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007339530 -781.984183207582 1.14338 -0.63176 0.51162 2.74646 -1.80756 0.93891 4.77231 -3.62157 1.15075 1.57083 3.99274 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2197,-.3105,-.5474;-1.1259,.1554,.3678;.5046,.7747,-1.1114;.6826,-1.2158,-.0066;-.979,-.9724,-1.6624;-2.0957,-1.2295,-1.552;1.8025,1.2939,-.4547;3.9374,-.9708,1.3554;2.5147,3.7623,2.256;-4.5472,-1.6363,1.61;2.6475,1.5087,.0358;2.565,2.3769,.5604;-3.2929,-1.5058,-1.4179;-3.8734,-.8881,-1.875;2.8978,.7056,.6381;-3.546,-1.5233,-.446;2.4488,3.7006,1.2973;2.8749,4.4826,.9301;3.1284,-.4685,1.4935;2.3922,-1.082,1.3753;-3.7404,-1.4872,1.1123;-3.2002,-.8627,1.6029;-.4875,-1.6289,-2.1687; 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 653.0987416369 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 1.938e-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 0.013 sec Total time needed 0.019 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2197,-.3105,-.5474;-1.1259,.1554,.3678;.5046,.7747,-1.1114;.6826,-1.2158,-.0066;-.979,-.9724,-1.6624;-2.0957,-1.2295,-1.552;1.8025,1.2939,-.4547;3.9374,-.9708,1.3554;2.5147,3.7623,2.256;-4.5472,-1.6363,1.61;2.6475,1.5087,.0358;2.565,2.3769,.5604;-3.2929,-1.5058,-1.4179;-3.8734,-.8881,-1.875;2.8978,.7056,.6381;-3.546,-1.5233,-.446;2.4488,3.7006,1.2973;2.8749,4.4826,.9301;3.1284,-.4685,1.4935;2.3922,-1.082,1.3753;-3.7404,-1.4872,1.1123;-3.2002,-.8627,1.6029;-.4875,-1.6289,-2.1687; -782.04827368 653.09874164 -1435.14701532 -2372.25606136 937.10904604 -1559.37571418 777.32744050 2.00607316 45.999951999754 45.999951999754 91.999903999507 -49.270536218888 -4.187474010788 -53.458010229676 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 -685.4489 -685.1064 -684.9183 -535.7997 -535.0592 -535.0146 -534.8906 -534.8754 -534.3368 -195.8310 -39.2293 -37.9894 -37.8189 -36.2516 -35.4310 -35.0319 -34.8533 -34.5626 -34.1855 -22.0253 -21.8190 -21.3905 -21.1100 -20.8938 -20.8510 -20.7418 -20.2300 -19.5626 -18.8872 -18.5539 -17.7151 -17.2599 -16.7281 -16.4119 -16.3937 -16.2505 -15.9492 -15.6971 -15.5548 -15.3553 -14.9911 -14.8815 -14.7681 -14.6952 -14.4846 -14.1038 -0.8178 -0.4843 -0.2753 0.3621 0.8867 1.7136 1.8157 2.1317 2.2522 4.2179 4.3317 4.5248 4.8373 5.6462 5.9536 6.2294 7.0840 8.1836 9.0615 10.5111 11.5047 16.8916 18.1431 18.3426 18.6560 18.7993 19.2596 19.5689 19.9653 21.0690 21.1504 21.6672 21.8837 22.1511 22.4485 22.5585 22.8359 23.3654 23.8540 24.2349 25.1330 25.8541 26.6640 26.8602 27.2136 27.5905 27.7062 27.9205 28.4380 28.7018 29.2659 29.5420 29.6691 29.9706 30.2977 30.8384 31.0461 31.5521 31.6517 32.0712 32.7219 33.4266 33.9721 34.0978 34.4155 36.0410 36.4608 36.8000 39.4393 41.6151 41.8504 42.1703 42.5828 43.1161 43.7607 43.8064 43.8204 43.9280 44.0174 44.0591 44.2030 44.4786 44.6456 44.9883 45.1459 45.3900 45.5813 45.7814 45.8664 46.5267 46.8862 47.0246 47.7982 48.6739 48.9577 49.3881 49.9060 52.1822 56.5442 60.9109 61.0992 61.3863 61.7408 62.7990 64.4950 65.2723 66.6523 67.8919 68.2793 69.0076 69.8087 70.0737 72.5544 74.3549 75.7899 77.7920 78.7205 84.1591 85.2818 85.8620 266.8745 683.5321 683.9667 686.8823 689.6074 693.2151 694.0625 886.7442 887.4838 895.3936 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 0.764499 -0.360250 -0.398455 -0.385001 -0.762822 0.543901 0.530626 0.468844 0.469273 0.462699 -0.878762 0.514753 -0.858993 0.470021 0.511724 0.504648 -0.828641 0.471495 -0.833786 0.478780 -0.835195 0.464839 0.485804 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 4.2355 9.3603 9.3985 9.3850 8.7628 0.4561 0.4694 0.5312 0.5307 0.5373 8.8788 0.4852 8.8590 0.5300 0.4883 0.4954 8.8286 0.5285 8.8338 0.5212 8.8352 0.5352 0.5142 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 0.7645 -0.3603 -0.3985 -0.3850 -0.7628 0.5439 0.5306 0.4688 0.4693 0.4627 -0.8788 0.5148 -0.8590 0.4700 0.5117 0.5046 -0.8286 0.4715 -0.8338 0.4788 -0.8352 0.4648 0.4858 3.5582 1.0518 1.0152 1.0259 1.8757 0.7063 0.7422 0.7647 0.7639 0.7702 1.7206 0.7616 1.7247 0.7646 0.7630 0.7692 1.7380 0.7618 1.7448 0.7702 1.7188 0.7724 0.7491 3.5582 1.0518 1.0152 1.0259 1.8757 0.7063 0.7422 0.7647 0.7639 0.7702 1.7206 0.7616 1.7247 0.7646 0.7630 0.7692 1.7380 0.7618 1.7448 0.7702 1.7188 0.7724 0.7491 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0015 0.8179 0.9454 0.7321 0.1579 0.3674 0.7362 0.3319 0.5771 0.7628 0.7618 0.7672 0.5535 0.5264 0.2039 0.7602 0.5845 0.2330 0.1791 0.7599 0.7266 0.7576 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007337773 -781.984202092203 1.10073 -0.59211 0.50862 2.81884 -1.86595 0.95290 4.84370 -3.67614 1.16756 1.59057 4.04290 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2208,-.3088,-.5461;-1.1274,.1572,.3685;.5035,.7762,-1.1101;.6817,-1.2138,-.0045;-.9791,-.9716,-1.661;-2.0959,-1.2288,-1.5512;1.8035,1.2937,-.4554;3.9379,-.9714,1.3547;2.5215,3.7607,2.2557;-4.5477,-1.6365,1.6091;2.6487,1.5086,.0346;2.5655,2.3764,.56;-3.2927,-1.5064,-1.4186;-3.8735,-.8897,-1.8767;2.8991,.7055,.6369;-3.5467,-1.5242,-.447;2.4486,3.6991,1.2985;2.8687,4.4822,.9293;3.1295,-.4682,1.493;2.3925,-1.081,1.3759;-3.7409,-1.4881,1.1111;-3.2009,-.8628,1.601;-.487,-1.6295,-2.165; 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 653.1217408076 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 1.936e-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 0.103 sec Total time needed 0.134 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2208,-.3088,-.5461;-1.1274,.1572,.3685;.5035,.7762,-1.1101;.6817,-1.2138,-.0045;-.9791,-.9716,-1.661;-2.0959,-1.2288,-1.5512;1.8035,1.2937,-.4554;3.9379,-.9714,1.3547;2.5215,3.7607,2.2557;-4.5477,-1.6365,1.6091;2.6487,1.5086,.0346;2.5655,2.3764,.56;-3.2927,-1.5064,-1.4186;-3.8735,-.8897,-1.8767;2.8991,.7055,.6369;-3.5467,-1.5242,-.447;2.4486,3.6991,1.2985;2.8687,4.4822,.9293;3.1295,-.4682,1.493;2.3925,-1.081,1.3759;-3.7409,-1.4881,1.1111;-3.2009,-.8628,1.601;-.487,-1.6295,-2.165; -782.04827834 653.12174081 -1435.17001915 -2372.29794421 937.12792506 -1559.38081095 777.33253260 2.00606657 45.999951827696 45.999951827696 91.999903655392 -49.271149951752 -4.187522717584 -53.458672669336 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 -685.4490 -685.1052 -684.9189 -535.8013 -535.0610 -535.0148 -534.8923 -534.8756 -534.3376 -195.8307 -39.2290 -37.9890 -37.8184 -36.2544 -35.4335 -35.0413 -34.8593 -34.5642 -34.1866 -22.0259 -21.8200 -21.3923 -21.1106 -20.8972 -20.8628 -20.7429 -20.2299 -19.5625 -18.8875 -18.5539 -17.7189 -17.2608 -16.7311 -16.4121 -16.3956 -16.2511 -15.9509 -15.6971 -15.5556 -15.3556 -14.9913 -14.8853 -14.7703 -14.6967 -14.4849 -14.1046 -0.8133 -0.4838 -0.2728 0.3627 0.8866 1.7234 1.8158 2.1316 2.2516 4.2198 4.3315 4.5252 4.8359 5.6445 5.9512 6.2260 7.0865 8.1845 9.0619 10.5128 11.5042 16.8862 18.1414 18.3442 18.6551 18.8042 19.2606 19.5672 19.9706 21.0650 21.1491 21.6731 21.8910 22.1577 22.4486 22.5557 22.8364 23.3663 23.8589 24.2361 25.1300 25.8543 26.6615 26.8616 27.2131 27.5894 27.7053 27.9216 28.4371 28.7021 29.2669 29.5437 29.6722 29.9680 30.2992 30.8372 31.0499 31.5541 31.6526 32.0700 32.7245 33.4301 33.9730 34.0996 34.4125 36.0401 36.4529 36.7942 39.4335 41.6134 41.8501 42.1678 42.5795 43.1144 43.7593 43.8049 43.8197 43.9209 44.0166 44.0504 44.2010 44.4755 44.6448 44.9858 45.1433 45.3955 45.5806 45.7807 45.8660 46.5242 46.8862 47.0257 47.7975 48.6741 48.9525 49.3841 49.9073 52.1812 56.5497 60.9151 61.1176 61.3897 61.7388 62.8100 64.4964 65.2741 66.6543 67.9356 68.2801 69.0050 69.8058 70.0673 72.5514 74.3581 75.7853 77.7972 78.7250 84.1569 85.2804 85.8618 266.8755 683.5348 683.9682 686.8825 689.6054 693.2131 694.0662 886.7431 887.4828 895.3913 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 0.764461 -0.360202 -0.398385 -0.385272 -0.762701 0.543908 0.530584 0.468852 0.469300 0.462710 -0.878624 0.514776 -0.859011 0.470070 0.511690 0.504641 -0.828724 0.471492 -0.833803 0.478770 -0.835192 0.464853 0.485807 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 4.2355 9.3602 9.3984 9.3853 8.7627 0.4561 0.4694 0.5311 0.5307 0.5373 8.8786 0.4852 8.8590 0.5299 0.4883 0.4954 8.8287 0.5285 8.8338 0.5212 8.8352 0.5351 0.5142 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 0.7645 -0.3602 -0.3984 -0.3853 -0.7627 0.5439 0.5306 0.4689 0.4693 0.4627 -0.8786 0.5148 -0.8590 0.4701 0.5117 0.5046 -0.8287 0.4715 -0.8338 0.4788 -0.8352 0.4649 0.4858 3.5582 1.0519 1.0153 1.0255 1.8759 0.7063 0.7423 0.7647 0.7638 0.7702 1.7208 0.7615 1.7246 0.7646 0.7630 0.7692 1.7379 0.7618 1.7448 0.7702 1.7188 0.7724 0.7491 3.5582 1.0519 1.0153 1.0255 1.8759 0.7063 0.7423 0.7647 0.7638 0.7702 1.7208 0.7615 1.7246 0.7646 0.7630 0.7692 1.7379 0.7618 1.7448 0.7702 1.7188 0.7724 0.7491 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0015 0.8180 0.9450 0.7324 0.1578 0.3673 0.7362 0.3321 0.5772 0.7628 0.7618 0.7672 0.5536 0.5265 0.2038 0.7602 0.5844 0.2330 0.1792 0.7599 0.7266 0.7575 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007338501 -781.984203939802 1.10969 -0.60052 0.50917 2.80384 -1.85377 0.95007 4.83096 -3.66745 1.16351 1.58607 4.03148 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2204,-.3095,-.5481;-1.1265,.1574,.3665;.5052,.7746,-1.1121;.6812,-1.2156,-.006;-.9791,-.9715,-1.6628;-2.0955,-1.2288,-1.5515;1.8048,1.2929,-.4566;3.9358,-.971,1.3572;2.5145,3.7628,2.2546;-4.5445,-1.6369,1.6116;2.6484,1.5086,.0357;2.5634,2.3763,.5609;-3.2924,-1.5055,-1.4176;-3.8732,-.8881,-1.8747;2.8978,.7056,.6385;-3.5453,-1.5235,-.4458;2.4479,3.7,1.2979;2.8734,4.4801,.9308;3.1265,-.4689,1.494;2.3903,-1.0819,1.3737;-3.7385,-1.4876,1.1126;-3.1982,-.8623,1.6024;-.4873,-1.6283,-2.1682; 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 653.1779885256 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 1.935e-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 0.038 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.2204,-.3095,-.5481;-1.1265,.1574,.3665;.5052,.7746,-1.1121;.6812,-1.2156,-.006;-.9791,-.9715,-1.6628;-2.0955,-1.2288,-1.5515;1.8048,1.2929,-.4566;3.9358,-.971,1.3572;2.5145,3.7628,2.2546;-4.5445,-1.6369,1.6116;2.6484,1.5086,.0357;2.5634,2.3763,.5609;-3.2924,-1.5055,-1.4176;-3.8732,-.8881,-1.8747;2.8978,.7056,.6385;-3.5453,-1.5235,-.4458;2.4479,3.7,1.2979;2.8734,4.4801,.9308;3.1265,-.4689,1.494;2.3903,-1.0819,1.3737;-3.7385,-1.4876,1.1126;-3.1982,-.8623,1.6024;-.4873,-1.6283,-2.1682; -782.04828968 653.17798853 -1435.22627820 -2372.40528872 937.17901052 -1559.38492292 777.33663324 2.00606128 45.999951465617 45.999951465617 91.999902931235 -49.271695849905 -4.187569819876 -53.459265669780 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 -685.4506 -685.1046 -684.9205 -535.8035 -535.0581 -535.0141 -534.8914 -534.8791 -534.3371 -195.8317 -39.2297 -37.9898 -37.8186 -36.2569 -35.4354 -35.0488 -34.8630 -34.5665 -34.1867 -22.0292 -21.8218 -21.3963 -21.1140 -20.8974 -20.8734 -20.7437 -20.2284 -19.5635 -18.8888 -18.5547 -17.7198 -17.2615 -16.7328 -16.4128 -16.3974 -16.2521 -15.9527 -15.6982 -15.5564 -15.3562 -14.9920 -14.8868 -14.7716 -14.6972 -14.4877 -14.1040 -0.8084 -0.4828 -0.2698 0.3620 0.8868 1.7331 1.8157 2.1330 2.2512 4.2180 4.3317 4.5256 4.8377 5.6456 5.9510 6.2233 7.0863 8.1869 9.0618 10.5081 11.5021 16.8865 18.1404 18.3432 18.6543 18.8021 19.2586 19.5683 19.9695 21.0655 21.1492 21.6803 21.8940 22.1656 22.4505 22.5580 22.8377 23.3684 23.8571 24.2373 25.1317 25.8526 26.6645 26.8651 27.2184 27.5894 27.7048 27.9204 28.4389 28.7019 29.2636 29.5410 29.6721 29.9685 30.2985 30.8393 31.0512 31.5536 31.6497 32.0668 32.7222 33.4276 33.9748 34.0965 34.4169 36.0410 36.4640 36.7972 39.4311 41.6134 41.8505 42.1675 42.5773 43.1152 43.7588 43.8054 43.8190 43.9155 44.0161 44.0457 44.2002 44.4764 44.6459 44.9866 45.1432 45.3875 45.5775 45.7795 45.8657 46.5198 46.8853 47.0250 47.7999 48.6715 48.9565 49.3801 49.9065 52.1828 56.5589 60.9229 61.1390 61.3960 61.7376 62.8101 64.4863 65.2750 66.6524 67.9751 68.2830 69.0050 69.8100 70.0671 72.5565 74.3518 75.7781 77.7972 78.7323 84.1546 85.2793 85.8584 266.8775 683.5388 683.9679 686.8851 689.6066 693.2094 694.0671 886.7400 887.4807 895.3896 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 0.764359 -0.360195 -0.398338 -0.385429 -0.762560 0.543981 0.530560 0.468837 0.469296 0.462701 -0.878615 0.514858 -0.859024 0.470060 0.511682 0.504652 -0.828752 0.471471 -0.833858 0.478807 -0.835196 0.464812 0.485891 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 4.2356 9.3602 9.3983 9.3854 8.7626 0.4560 0.4694 0.5312 0.5307 0.5373 8.8786 0.4851 8.8590 0.5299 0.4883 0.4953 8.8288 0.5285 8.8339 0.5212 8.8352 0.5352 0.5141 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 0.7644 -0.3602 -0.3983 -0.3854 -0.7626 0.5440 0.5306 0.4688 0.4693 0.4627 -0.8786 0.5149 -0.8590 0.4701 0.5117 0.5047 -0.8288 0.4715 -0.8339 0.4788 -0.8352 0.4648 0.4859 3.5584 1.0519 1.0154 1.0253 1.8761 0.7062 0.7423 0.7647 0.7638 0.7702 1.7209 0.7614 1.7246 0.7646 0.7631 0.7692 1.7379 0.7618 1.7447 0.7703 1.7188 0.7724 0.7490 3.5584 1.0519 1.0154 1.0253 1.8761 0.7062 0.7423 0.7647 0.7638 0.7702 1.7209 0.7614 1.7246 0.7646 0.7631 0.7692 1.7379 0.7618 1.7447 0.7703 1.7188 0.7724 0.7490 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0015 0.8182 0.9446 0.7326 0.1577 0.3673 0.7361 0.3320 0.5773 0.7628 0.7619 0.7672 0.5536 0.5264 0.2037 0.7602 0.5845 0.2331 0.1791 0.7600 0.7264 0.7576 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007339405 -781.984209734843 1.10520 -0.59619 0.50901 2.81121 -1.86006 0.95115 4.84724 -3.68137 1.16587 1.58840 4.03740 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.22,-.3098,-.5503;-1.1258,.1578,.3643;.5066,.7735,-1.1143;.6808,-1.2168,-.0079;-.9791,-.9712,-1.6648;-2.0952,-1.2288,-1.5522;1.8047,1.2934,-.456;3.9328,-.9713,1.3605;2.504,3.7643,2.2536;-4.5402,-1.6374,1.6146;2.6485,1.5082,.0361;2.5648,2.3763,.5608;-3.2922,-1.5048,-1.4166;-3.8731,-.8868,-1.8726;2.8965,.705,.6393;-3.5438,-1.5229,-.4445;2.4469,3.7004,1.2964;2.8794,4.4781,.9327;3.1229,-.4695,1.4949;2.3873,-1.0827,1.372;-3.7351,-1.4873,1.1144;-3.1948,-.8616,1.6036;-.4875,-1.6271,-2.1715; 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 653.2497989661 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 1.935e-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 0.011 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.22,-.3098,-.5503;-1.1258,.1578,.3643;.5066,.7735,-1.1143;.6808,-1.2168,-.0079;-.9791,-.9712,-1.6648;-2.0952,-1.2288,-1.5522;1.8047,1.2934,-.456;3.9328,-.9713,1.3605;2.504,3.7643,2.2536;-4.5402,-1.6374,1.6146;2.6485,1.5082,.0361;2.5648,2.3763,.5608;-3.2922,-1.5048,-1.4166;-3.8731,-.8868,-1.8726;2.8965,.705,.6393;-3.5438,-1.5229,-.4445;2.4469,3.7004,1.2964;2.8794,4.4781,.9327;3.1229,-.4695,1.4949;2.3873,-1.0827,1.372;-3.7351,-1.4873,1.1144;-3.1948,-.8616,1.6036;-.4875,-1.6271,-2.1715; -782.04831042 653.24979897 -1435.29810939 -2372.54630699 937.24819760 -1559.38516519 777.33685476 2.00606102 45.999951498675 45.999951498675 91.999902997349 -49.271763120519 -4.187584447250 -53.459347567769 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 -685.4511 -685.1042 -684.9216 -535.8038 -535.0566 -535.0136 -534.8907 -534.8793 -534.3368 -195.8319 -39.2299 -37.9900 -37.8187 -36.2580 -35.4359 -35.0500 -34.8635 -34.5674 -34.1866 -22.0306 -21.8220 -21.3982 -21.1157 -20.8970 -20.8749 -20.7443 -20.2276 -19.5637 -18.8889 -18.5551 -17.7204 -17.2617 -16.7326 -16.4131 -16.3970 -16.2524 -15.9533 -15.6986 -15.5570 -15.3565 -14.9923 -14.8869 -14.7724 -14.6972 -14.4888 -14.1036 -0.8080 -0.4825 -0.2690 0.3619 0.8870 1.7333 1.8156 2.1349 2.2515 4.2175 4.3312 4.5264 4.8391 5.6478 5.9516 6.2264 7.0837 8.1910 9.0625 10.5026 11.5013 16.8885 18.1391 18.3409 18.6578 18.7980 19.2565 19.5694 19.9666 21.0704 21.1493 21.6808 21.8927 22.1682 22.4518 22.5605 22.8387 23.3711 23.8532 24.2368 25.1336 25.8518 26.6689 26.8668 27.2215 27.5873 27.7025 27.9171 28.4408 28.7030 29.2625 29.5388 29.6715 29.9703 30.2980 30.8417 31.0487 31.5506 31.6477 32.0661 32.7194 33.4265 33.9794 34.0943 34.4228 36.0426 36.4738 36.8009 39.4336 41.6132 41.8507 42.1683 42.5768 43.1134 43.7582 43.8059 43.8187 43.9141 44.0158 44.0447 44.2002 44.4803 44.6468 44.9870 45.1454 45.3813 45.5759 45.7793 45.8665 46.5174 46.8833 47.0216 47.8032 48.6732 48.9616 49.3837 49.9061 52.1843 56.5656 60.9269 61.1425 61.4004 61.7379 62.8108 64.4811 65.2750 66.6512 67.9781 68.2846 69.0068 69.8104 70.0678 72.5567 74.3500 75.7740 77.7969 78.7374 84.1570 85.2792 85.8555 266.8789 683.5420 683.9680 686.8888 689.6080 693.2104 694.0671 886.7376 887.4799 895.3897 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 0.764272 -0.360229 -0.398273 -0.385536 -0.762398 0.544023 0.530565 0.468837 0.469295 0.462685 -0.878608 0.514822 -0.859022 0.470051 0.511683 0.504652 -0.828679 0.471433 -0.833938 0.478856 -0.835198 0.464778 0.485930 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 4.2357 9.3602 9.3983 9.3855 8.7624 0.4560 0.4694 0.5312 0.5307 0.5373 8.8786 0.4852 8.8590 0.5299 0.4883 0.4953 8.8287 0.5286 8.8339 0.5211 8.8352 0.5352 0.5141 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 0.7643 -0.3602 -0.3983 -0.3855 -0.7624 0.5440 0.5306 0.4688 0.4693 0.4627 -0.8786 0.5148 -0.8590 0.4701 0.5117 0.5047 -0.8287 0.4714 -0.8339 0.4789 -0.8352 0.4648 0.4859 3.5585 1.0518 1.0155 1.0252 1.8763 0.7062 0.7423 0.7647 0.7638 0.7703 1.7208 0.7615 1.7246 0.7646 0.7630 0.7692 1.7380 0.7618 1.7447 0.7703 1.7187 0.7725 0.7490 3.5585 1.0518 1.0155 1.0252 1.8763 0.7062 0.7423 0.7647 0.7638 0.7703 1.7208 0.7615 1.7246 0.7646 0.7630 0.7692 1.7380 0.7618 1.7447 0.7703 1.7187 0.7725 0.7490 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0015 0.8184 0.9443 0.7329 0.1576 0.3674 0.7361 0.3319 0.5774 0.7628 0.7619 0.7672 0.5535 0.5263 0.2038 0.7602 0.5846 0.2332 0.1791 0.7600 0.7263 0.7576 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007340625 -781.984213679963 1.10160 -0.59265 0.50894 2.81628 -1.86331 0.95297 4.86789 -3.69545 1.17244 1.59430 4.05239 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.22,-.3098,-.5503;-1.1258,.1578,.3643;.5066,.7735,-1.1143;.6808,-1.2168,-.0079;-.9791,-.9712,-1.6648;-2.0952,-1.2288,-1.5522;1.8047,1.2934,-.456;3.9328,-.9713,1.3605;2.504,3.7643,2.2536;-4.5402,-1.6374,1.6146;2.6485,1.5082,.0361;2.5648,2.3763,.5608;-3.2922,-1.5048,-1.4166;-3.8731,-.8868,-1.8726;2.8965,.705,.6393;-3.5438,-1.5229,-.4445;2.4469,3.7004,1.2964;2.8794,4.4781,.9327;3.1229,-.4695,1.4949;2.3873,-1.0827,1.372;-3.7351,-1.4873,1.1144;-3.1948,-.8616,1.6036;-.4875,-1.6271,-2.1715; 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 653.2497989661 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 1.935e-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 0.011 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:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.22,-.3098,-.5503;-1.1258,.1578,.3643;.5066,.7735,-1.1143;.6808,-1.2168,-.0079;-.9791,-.9712,-1.6648;-2.0952,-1.2288,-1.5522;1.8047,1.2934,-.456;3.9328,-.9713,1.3605;2.504,3.7643,2.2536;-4.5402,-1.6374,1.6146;2.6485,1.5082,.0361;2.5648,2.3763,.5608;-3.2922,-1.5048,-1.4166;-3.8731,-.8868,-1.8726;2.8965,.705,.6393;-3.5438,-1.5229,-.4445;2.4469,3.7004,1.2964;2.8794,4.4781,.9327;3.1229,-.4695,1.4949;2.3873,-1.0827,1.372;-3.7351,-1.4873,1.1144;-3.1948,-.8616,1.6036;-.4875,-1.6271,-2.1715; -782.04830872 653.24979897 -1435.29810769 -2372.54622632 937.24811863 -1559.38505746 777.33674875 2.00606116 45.999951498818 45.999951498818 91.999902997636 -49.271760006804 -4.187584337397 -53.459344344201 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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