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:.0284,-.5261,.0367;.5944,-.3682,-1.2494;.9747,-1.0699,.8823;-.4628,.6772,.4974;-1.1463,-1.4563,-.0968;-2.1348,-1.2407,.3981;1.9734,.49,-1.2724;4.7977,-.8217,.42;.8257,2.7093,.5567;-6.072,-.5552,-.4625;2.7455,1.05,-1.0004;2.3587,1.8841,-.5297;-3.2603,-1.034,.9402;-3.9902,-.7033,.3436;3.3146,.4977,-.3361;-3.2084,-.4496,1.7039;1.6843,2.9734,.2077;1.5781,3.8357,-.2044;4.0185,-.3159,.6676;3.4332,-.8999,1.1618;-5.2053,-.1509,-.5475;-5.1023,.0907,-1.4711;-.9407,-2.3978,-.1328; 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 654.8162412440 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 1.862e-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 0.020 sec Total time needed 0.166 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:.0284,-.5261,.0367;.5944,-.3682,-1.2494;.9747,-1.0699,.8823;-.4628,.6772,.4974;-1.1463,-1.4563,-.0968;-2.1348,-1.2407,.3981;1.9734,.49,-1.2724;4.7977,-.8217,.42;.8257,2.7093,.5567;-6.072,-.5552,-.4625;2.7455,1.05,-1.0004;2.3587,1.8841,-.5297;-3.2603,-1.034,.9402;-3.9902,-.7033,.3436;3.3146,.4977,-.3361;-3.2084,-.4496,1.7039;1.6843,2.9734,.2077;1.5781,3.8357,-.2044;4.0185,-.3159,.6676;3.4332,-.8999,1.1618;-5.2053,-.1509,-.5475;-5.1023,.0907,-1.4711;-.9407,-2.3978,-.1328; -782.04809087 654.81624124 -1436.86433211 -2375.37734146 938.51300934 -1559.38380810 777.33571723 2.00606221 45.999988344572 45.999988344572 91.999976689145 -49.270014551098 -4.186690175378 -53.456704726476 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.5175 -685.2131 -685.0969 -535.8143 -535.1820 -534.9728 -534.9612 -534.9606 -534.5895 -195.9761 -39.3527 -38.1037 -37.9276 -36.2979 -35.5834 -34.9798 -34.8021 -34.7951 -34.4109 -21.9102 -21.7060 -21.6327 -21.2709 -20.9246 -20.7721 -20.7606 -20.4262 -19.7212 -18.9754 -18.7190 -17.8244 -17.4120 -16.6807 -16.5705 -16.4593 -16.4030 -16.0330 -15.8094 -15.6999 -15.4866 -15.0847 -14.8719 -14.8164 -14.7300 -14.6258 -14.3616 -0.8342 -0.5783 -0.2152 0.1181 0.7265 1.7720 1.9172 2.0098 2.0388 4.0189 4.3137 4.3786 4.6419 5.4127 5.8349 6.0449 7.0571 8.0037 9.0516 10.2479 11.3478 17.0550 17.6089 17.8189 18.8258 19.0034 19.2203 19.6539 20.4668 20.5752 21.1653 21.8842 21.9914 22.0868 22.3971 22.8775 22.9537 23.2738 23.6624 24.6267 25.1275 25.9120 26.2955 26.8030 27.2081 27.4930 27.6568 28.0117 28.4473 28.7003 29.1280 29.2300 29.4670 29.8162 30.2356 30.4772 30.8978 31.1992 31.5567 32.1530 32.4658 32.9980 33.6140 34.0703 34.6718 35.6438 36.5192 36.8862 38.5465 41.7848 41.7957 41.9591 42.4034 43.1731 43.5809 43.7519 43.7818 43.9099 43.9699 44.2389 44.3070 44.3932 44.5258 44.6179 45.0309 45.2589 45.4693 45.5743 45.9905 46.3870 46.4521 47.1249 48.0219 48.4279 48.6895 49.1483 49.6130 52.5248 56.5596 61.0672 61.1610 61.4716 61.4913 62.2785 64.2243 64.6770 66.2766 68.2165 68.3713 68.5085 68.7254 69.8304 72.3625 74.0317 74.9576 77.5818 78.3129 84.3385 85.2362 85.6619 267.0290 683.5672 683.6261 687.0899 689.0979 693.0201 693.6465 886.5853 887.1695 895.6630 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 0.751427 -0.395494 -0.371451 -0.376490 -0.761989 0.548913 0.518866 0.471260 0.475221 0.463012 -0.860326 0.514779 -0.871371 0.500151 0.515683 0.471903 -0.830731 0.470118 -0.828517 0.475277 -0.829884 0.460608 0.489037 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 4.2486 9.3955 9.3715 9.3765 8.7620 0.4511 0.4811 0.5287 0.5248 0.5370 8.8603 0.4852 8.8714 0.4998 0.4843 0.5281 8.8307 0.5299 8.8285 0.5247 8.8299 0.5394 0.5110 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 0.7514 -0.3955 -0.3715 -0.3765 -0.7620 0.5489 0.5189 0.4713 0.4752 0.4630 -0.8603 0.5148 -0.8714 0.5002 0.5157 0.4719 -0.8307 0.4701 -0.8285 0.4753 -0.8299 0.4606 0.4890 3.5826 1.0207 1.0415 1.0301 1.8805 0.7033 0.7547 0.7626 0.7685 0.7688 1.7525 0.7581 1.7063 0.7751 0.7575 0.7632 1.7421 0.7637 1.7456 0.7664 1.7244 0.7711 0.7460 3.5826 1.0207 1.0415 1.0301 1.8805 0.7033 0.7547 0.7626 0.7685 0.7688 1.7525 0.7581 1.7063 0.7751 0.7575 0.7632 1.7421 0.7637 1.7456 0.7664 1.7244 0.7711 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8389 0.9859 0.9628 0.7200 0.1405 0.3881 0.7336 0.3049 0.6083 0.7598 0.7387 0.7679 0.5362 0.5321 0.2205 0.5957 0.7585 0.1751 0.2226 0.7610 0.7437 0.7698 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007440235 -781.984718199521 -4.01094 2.75575 -1.25519 3.43781 -3.32677 0.11104 -0.26770 -0.08072 -0.34842 1.30738 3.32309 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:.0293,-.5264,.0353;.5952,-.369,-1.2508;.9749,-1.0709,.8804;-.4611,.6771,.4957;-1.1469,-1.4564,-.0989;-2.1348,-1.24,.3973;1.9723,.4899,-1.2713;4.798,-.8224,.4218;.8255,2.7093,.5575;-6.073,-.5575,-.4622;2.7448,1.05,-1;2.3591,1.8838,-.5286;-3.2595,-1.0321,.9402;-3.9907,-.7041,.3439;3.3149,.4972,-.3371;-3.2072,-.4458,1.7021;1.6839,2.9738,.2084;1.5776,3.8361,-.2036;4.0186,-.316,.6679;3.4328,-.8996,1.162;-5.2061,-.1522,-.5465;-5.1035,.0912,-1.4697;-.9401,-2.3975,-.1306; 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 654.8352485750 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 1.863e-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 0.027 sec Total time needed 0.033 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:.0293,-.5264,.0353;.5952,-.369,-1.2508;.9749,-1.0709,.8804;-.4611,.6771,.4957;-1.1469,-1.4564,-.0989;-2.1348,-1.24,.3973;1.9723,.4899,-1.2713;4.798,-.8224,.4218;.8255,2.7093,.5575;-6.073,-.5575,-.4622;2.7448,1.05,-1;2.3591,1.8838,-.5286;-3.2595,-1.0321,.9402;-3.9907,-.7041,.3439;3.3149,.4972,-.3371;-3.2072,-.4458,1.7021;1.6839,2.9738,.2084;1.5776,3.8361,-.2036;4.0186,-.316,.6679;3.4328,-.8996,1.162;-5.2061,-.1522,-.5465;-5.1035,.0912,-1.4697;-.9401,-2.3975,-.1306; -782.04811162 654.83524858 -1436.88336019 -2375.41166233 938.52830214 -1559.38361299 777.33550138 2.00606252 45.999988578651 45.999988578651 91.999977157302 -49.269970142178 -4.186690524786 -53.456660666965 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 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-16.5747 -16.4601 -16.4066 -16.0344 -15.8122 -15.7006 -15.4892 -15.0895 -14.8726 -14.8156 -14.7295 -14.6249 -14.3608 -0.8342 -0.5789 -0.2154 0.1198 0.7292 1.7729 1.9170 2.0102 2.0356 4.0197 4.3131 4.3785 4.6400 5.4113 5.8399 6.0419 7.0599 7.9893 9.0545 10.2490 11.3520 17.0552 17.6078 17.8193 18.8233 19.0037 19.2204 19.6550 20.4688 20.5751 21.1645 21.8816 21.9918 22.0859 22.3984 22.8766 22.9500 23.2735 23.6616 24.6255 25.1238 25.9138 26.2935 26.8048 27.2056 27.4943 27.6597 28.0132 28.4477 28.6990 29.1311 29.2286 29.4706 29.8195 30.2343 30.4744 30.8932 31.1972 31.5544 32.1507 32.4649 32.9974 33.6079 34.0689 34.6733 35.6472 36.5001 36.8729 38.5543 41.7801 41.7975 41.9559 42.4012 43.1726 43.5794 43.7544 43.7811 43.9121 43.9724 44.2409 44.3095 44.3955 44.5281 44.6201 45.0488 45.2629 45.4726 45.5767 45.9888 46.3890 46.4496 47.1262 48.0218 48.4292 48.6892 49.1495 49.6147 52.5184 56.5287 61.0876 61.1622 61.4626 61.4894 62.2795 64.2469 64.6862 66.2769 68.2139 68.3710 68.4946 68.7303 69.8079 72.3769 74.0430 74.9414 77.5652 78.3073 84.3477 85.2373 85.6704 267.0222 683.5693 683.6260 687.0836 689.0987 693.0146 693.6477 886.5899 887.1734 895.6695 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 0.751360 -0.395340 -0.370978 -0.376351 -0.762437 0.548880 0.519018 0.471253 0.475166 0.463027 -0.860360 0.514800 -0.871397 0.500194 0.515650 0.471889 -0.830811 0.470112 -0.828528 0.475209 -0.829908 0.460636 0.488918 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 4.2486 9.3953 9.3710 9.3764 8.7624 0.4511 0.4810 0.5287 0.5248 0.5370 8.8604 0.4852 8.8714 0.4998 0.4843 0.5281 8.8308 0.5299 8.8285 0.5248 8.8299 0.5394 0.5111 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 0.7514 -0.3953 -0.3710 -0.3764 -0.7624 0.5489 0.5190 0.4713 0.4752 0.4630 -0.8604 0.5148 -0.8714 0.5002 0.5157 0.4719 -0.8308 0.4701 -0.8285 0.4752 -0.8299 0.4606 0.4889 3.5827 1.0209 1.0422 1.0304 1.8800 0.7033 0.7545 0.7626 0.7686 0.7688 1.7525 0.7582 1.7062 0.7751 0.7576 0.7632 1.7420 0.7637 1.7456 0.7665 1.7244 0.7711 0.7461 3.5827 1.0209 1.0422 1.0304 1.8800 0.7033 0.7545 0.7626 0.7686 0.7688 1.7525 0.7582 1.7062 0.7751 0.7576 0.7632 1.7420 0.7637 1.7456 0.7665 1.7244 0.7711 0.7461 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8388 0.9865 0.9631 0.7192 0.1408 0.3882 0.7337 0.3049 0.6078 0.7598 0.7388 0.7678 0.5364 0.5323 0.2204 0.5956 0.7585 0.1752 0.2226 0.7610 0.7438 0.7698 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007440852 -781.984716174065 -4.01744 2.76189 -1.25555 3.44218 -3.32974 0.11244 -0.25084 -0.09097 -0.34181 1.30609 3.31982 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:.0326,-.5274,.0285;.5994,-.3708,-1.257;.9737,-1.0762,.8724;-.4549,.6769,.4886;-1.1493,-1.4561,-.1097;-2.1351,-1.2356,.3915;1.9703,.4866,-1.2676;4.7989,-.8256,.4286;.8257,2.7092,.5617;-6.0774,-.5709,-.4601;2.7427,1.049,-.9983;2.3577,1.8835,-.5296;-3.2554,-1.0227,.9391;-3.9907,-.7013,.3443;3.3154,.4991,-.3361;-3.1992,-.4293,1.6948;1.6833,2.9752,.212;1.5773,3.8383,-.198;4.0187,-.3176,.6699;3.4313,-.9004,1.1631;-5.212,-.1598,-.5415;-5.1117,.0914,-1.4631;-.9374,-2.3966,-.1202; 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 654.8916003883 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 1.864e-02 Time for diagonalization 0.041 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.105 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:.0326,-.5274,.0285;.5994,-.3708,-1.257;.9737,-1.0762,.8724;-.4549,.6769,.4886;-1.1493,-1.4561,-.1097;-2.1351,-1.2356,.3915;1.9703,.4866,-1.2676;4.7989,-.8256,.4286;.8257,2.7092,.5617;-6.0774,-.5709,-.4601;2.7427,1.049,-.9983;2.3577,1.8835,-.5296;-3.2554,-1.0227,.9391;-3.9907,-.7013,.3443;3.3154,.4991,-.3361;-3.1992,-.4293,1.6948;1.6833,2.9752,.212;1.5773,3.8383,-.198;4.0187,-.3176,.6699;3.4313,-.9004,1.1631;-5.212,-.1598,-.5415;-5.1117,.0914,-1.4631;-.9374,-2.3966,-.1202; -782.04821359 654.89160039 -1436.93981398 -2375.50636544 938.56655146 -1559.38234305 777.33412946 2.00606442 45.999989150751 45.999989150751 91.999978301501 -49.269590762545 -4.186676214790 -53.456266977335 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 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-16.6883 -16.5940 -16.4646 -16.4222 -16.0415 -15.8257 -15.7065 -15.5028 -15.1124 -14.8775 -14.8132 -14.7225 -14.6208 -14.3600 -0.8347 -0.5799 -0.2155 0.1244 0.7330 1.7772 1.9170 2.0125 2.0298 4.0184 4.3092 4.3768 4.6304 5.4019 5.8525 6.0311 7.0696 7.9359 9.0596 10.2499 11.3605 17.0570 17.6060 17.8238 18.8139 19.0019 19.2203 19.6563 20.4735 20.5737 21.1565 21.8747 21.9984 22.0858 22.4018 22.8752 22.9440 23.2707 23.6540 24.6199 25.1049 25.9179 26.2839 26.8118 27.1986 27.4995 27.6613 28.0238 28.4499 28.6915 29.1301 29.2219 29.4848 29.8258 30.2313 30.4617 30.8765 31.1894 31.5446 32.1425 32.4674 32.9920 33.5808 34.0621 34.6787 35.6562 36.3874 36.8256 38.5830 41.7576 41.7939 41.9347 42.3921 43.1718 43.5808 43.7597 43.7756 43.9203 43.9826 44.2474 44.3165 44.3998 44.5339 44.6254 45.1254 45.2776 45.4790 45.5812 45.9799 46.3973 46.4431 47.1316 48.0218 48.4345 48.6916 49.1451 49.6196 52.4858 56.4071 61.1312 61.1751 61.4454 61.4861 62.2932 64.3277 64.7170 66.2740 68.2118 68.3746 68.4648 68.7588 69.6993 72.4122 74.0939 74.8755 77.4953 78.2877 84.3771 85.2327 85.6888 266.9859 683.5769 683.6250 687.0581 689.1074 692.9895 693.6628 886.5989 887.1773 895.6836 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 0.751300 -0.394792 -0.369451 -0.375928 -0.763630 0.548577 0.519736 0.471197 0.474872 0.463154 -0.860620 0.514669 -0.871559 0.500412 0.515769 0.471874 -0.830864 0.469983 -0.828606 0.474850 -0.829928 0.460625 0.488360 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 4.2487 9.3948 9.3695 9.3759 8.7636 0.4514 0.4803 0.5288 0.5251 0.5368 8.8606 0.4853 8.8716 0.4996 0.4842 0.5281 8.8309 0.5300 8.8286 0.5251 8.8299 0.5394 0.5116 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 0.7513 -0.3948 -0.3695 -0.3759 -0.7636 0.5486 0.5197 0.4712 0.4749 0.4632 -0.8606 0.5147 -0.8716 0.5004 0.5158 0.4719 -0.8309 0.4700 -0.8286 0.4749 -0.8299 0.4606 0.4884 3.5825 1.0216 1.0444 1.0310 1.8789 0.7036 0.7538 0.7627 0.7688 0.7688 1.7523 0.7586 1.7058 0.7749 0.7576 0.7633 1.7418 0.7638 1.7453 0.7667 1.7244 0.7711 0.7465 3.5825 1.0216 1.0444 1.0310 1.8789 0.7036 0.7538 0.7627 0.7688 0.7688 1.7523 0.7586 1.7058 0.7749 0.7576 0.7633 1.7418 0.7638 1.7453 0.7667 1.7244 0.7711 0.7465 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8382 0.9886 0.9638 0.7166 0.1421 0.3886 0.7344 0.3047 0.6057 0.7599 0.7390 0.7677 0.5371 0.5331 0.2200 0.5952 0.7584 0.1754 0.2218 0.7611 0.7442 0.7698 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007443265 -781.984731865881 -4.03908 2.78332 -1.25576 3.46339 -3.33996 0.12343 -0.17805 -0.13729 -0.31535 1.30062 3.30591 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:.032,-.5271,.0278;.6001,-.3699,-1.2572;.9727,-1.0762,.8727;-.4558,.677,.4882;-1.1492,-1.4558,-.1112;-2.1347,-1.2346,.3898;1.9697,.4883,-1.2687;4.7993,-.8252,.4292;.8256,2.7096,.5615;-6.0775,-.5733,-.4592;2.7431,1.0489,-.9981;2.3596,1.8827,-.5268;-3.2545,-1.0215,.9387;-3.9915,-.7024,.3445;3.3151,.4965,-.3376;-3.1978,-.4264,1.6933;1.6836,2.9751,.2124;1.5778,3.8382,-.1979;4.0187,-.3178,.6703;3.4318,-.9008,1.1637;-5.2133,-.1608,-.5408;-5.1135,.0907,-1.4623;-.9374,-2.3965,-.1193; 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 654.8881437556 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 1.864e-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 0.014 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:.032,-.5271,.0278;.6001,-.3699,-1.2572;.9727,-1.0762,.8727;-.4558,.677,.4882;-1.1492,-1.4558,-.1112;-2.1347,-1.2346,.3898;1.9697,.4883,-1.2687;4.7993,-.8252,.4292;.8256,2.7096,.5615;-6.0775,-.5733,-.4592;2.7431,1.0489,-.9981;2.3596,1.8827,-.5268;-3.2545,-1.0215,.9387;-3.9915,-.7024,.3445;3.3151,.4965,-.3376;-3.1978,-.4264,1.6933;1.6836,2.9751,.2124;1.5778,3.8382,-.1979;4.0187,-.3178,.6703;3.4318,-.9008,1.1637;-5.2133,-.1608,-.5408;-5.1135,.0907,-1.4623;-.9374,-2.3965,-.1193; -782.04821729 654.88814376 -1436.93636105 -2375.49969729 938.56333624 -1559.38278346 777.33456617 2.00606386 45.999988618221 45.999988618221 91.999977236443 -49.269660721878 -4.186678222424 -53.456338944302 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 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68.7624 69.7024 72.4058 74.0958 74.8789 77.4971 78.2876 84.3689 85.2282 85.6812 266.9842 683.5754 683.6263 687.0575 689.1026 692.9921 693.6624 886.5952 887.1736 895.6775 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 0.751403 -0.394855 -0.369714 -0.376022 -0.763471 0.548621 0.519715 0.471172 0.474851 0.463145 -0.860517 0.514760 -0.871564 0.500381 0.515653 0.471885 -0.830930 0.469989 -0.828558 0.474847 -0.829930 0.460650 0.488490 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 4.2486 9.3949 9.3697 9.3760 8.7635 0.4514 0.4803 0.5288 0.5251 0.5369 8.8605 0.4852 8.8716 0.4996 0.4843 0.5281 8.8309 0.5300 8.8286 0.5252 8.8299 0.5394 0.5115 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 0.7514 -0.3949 -0.3697 -0.3760 -0.7635 0.5486 0.5197 0.4712 0.4749 0.4631 -0.8605 0.5148 -0.8716 0.5004 0.5157 0.4719 -0.8309 0.4700 -0.8286 0.4748 -0.8299 0.4606 0.4885 3.5824 1.0215 1.0440 1.0309 1.8792 0.7035 0.7538 0.7627 0.7688 0.7688 1.7525 0.7585 1.7058 0.7749 0.7578 0.7633 1.7416 0.7638 1.7454 0.7667 1.7245 0.7710 0.7464 3.5824 1.0215 1.0440 1.0309 1.8792 0.7035 0.7538 0.7627 0.7688 0.7688 1.7525 0.7585 1.7058 0.7749 0.7578 0.7633 1.7416 0.7638 1.7454 0.7667 1.7245 0.7710 0.7464 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8381 0.9883 0.9637 0.7171 0.1421 0.3886 0.7343 0.3048 0.6057 0.7599 0.7391 0.7677 0.5372 0.5332 0.2198 0.5952 0.7584 0.1754 0.2219 0.7611 0.7443 0.7698 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007443299 -781.984738603286 -4.03518 2.77965 -1.25553 3.45956 -3.33873 0.12082 -0.17576 -0.14018 -0.31594 1.30029 3.30508 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:.0293,-.5257,.0256;.6012,-.3655,-1.2577;.969,-1.0751,.8736;-.46,.6781,.4867;-1.1488,-1.4547,-.1171;-2.1331,-1.2314,.3849;1.9707,.4892,-1.2701;4.8001,-.8251,.43;.8272,2.7105,.5622;-6.0786,-.5855,-.4559;2.7447,1.0481,-.9974;2.362,1.8817,-.5253;-3.2514,-1.0162,.9368;-3.9921,-.7024,.3439;3.3146,.4946,-.3366;-3.1916,-.4152,1.687;1.6862,2.9744,.2142;1.5815,3.8383,-.1948;4.0185,-.3203,.6716;3.433,-.9048,1.1648;-5.2187,-.1666,-.5384;-5.1225,.0882,-1.4592;-.9373,-2.3957,-.1155; 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 654.8831814257 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 1.861e-02 Time for diagonalization 0.016 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 0.118 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:.0293,-.5257,.0256;.6012,-.3655,-1.2577;.969,-1.0751,.8736;-.46,.6781,.4867;-1.1488,-1.4547,-.1171;-2.1331,-1.2314,.3849;1.9707,.4892,-1.2701;4.8001,-.8251,.43;.8272,2.7105,.5622;-6.0786,-.5855,-.4559;2.7447,1.0481,-.9974;2.362,1.8817,-.5253;-3.2514,-1.0162,.9368;-3.9921,-.7024,.3439;3.3146,.4946,-.3366;-3.1916,-.4152,1.687;1.6862,2.9744,.2142;1.5815,3.8383,-.1948;4.0185,-.3203,.6716;3.433,-.9048,1.1648;-5.2187,-.1666,-.5384;-5.1225,.0882,-1.4592;-.9373,-2.3957,-.1155; -782.04822919 654.88318143 -1436.93141062 -2375.48975807 938.55834745 -1559.38398026 777.33575106 2.00606235 45.999987905618 45.999987905618 91.999975811237 -49.269841206545 -4.186685747953 -53.456526954497 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 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-16.6859 -16.5990 -16.4635 -16.4213 -16.0404 -15.8239 -15.7067 -15.4969 -15.1070 -14.8803 -14.8118 -14.7307 -14.6196 -14.3667 -0.8340 -0.5772 -0.2140 0.1202 0.7271 1.7807 1.9178 2.0153 2.0381 4.0117 4.2939 4.3802 4.6322 5.4026 5.8449 6.0303 7.0644 7.9597 9.0418 10.2311 11.3389 17.0552 17.6004 17.8253 18.8099 18.9965 19.2309 19.6809 20.4694 20.5743 21.1456 21.8749 22.0003 22.0933 22.4063 22.8825 22.9535 23.2679 23.6467 24.6114 25.1063 25.9032 26.2938 26.8071 27.2028 27.5034 27.6665 28.0289 28.4335 28.6961 29.1221 29.2140 29.4843 29.8175 30.2471 30.4695 30.8945 31.1999 31.5525 32.1471 32.4771 32.9844 33.5722 34.0508 34.6659 35.6606 36.3098 36.7859 38.5869 41.7469 41.7731 41.9163 42.3975 43.1788 43.5754 43.7611 43.7789 43.9205 43.9828 44.2484 44.3078 44.3885 44.5270 44.6269 45.1361 45.2741 45.4646 45.5744 45.9797 46.4058 46.4327 47.1234 48.0246 48.4273 48.6856 49.1462 49.6194 52.4818 56.4777 61.0519 61.1664 61.4722 61.4909 62.3081 64.3025 64.6958 66.2651 68.2343 68.3818 68.5032 68.7737 69.7219 72.3949 74.1084 74.8821 77.5035 78.2930 84.3428 85.2113 85.6560 266.9777 683.5712 683.6277 687.0548 689.0974 692.9941 693.6708 886.5837 887.1571 895.6537 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 0.751508 -0.395017 -0.370806 -0.376372 -0.762249 0.548663 0.519768 0.471124 0.474771 0.463224 -0.860407 0.514775 -0.871610 0.500360 0.515610 0.471888 -0.830848 0.469934 -0.828592 0.474825 -0.830102 0.460754 0.488797 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 4.2485 9.3950 9.3708 9.3764 8.7622 0.4513 0.4802 0.5289 0.5252 0.5368 8.8604 0.4852 8.8716 0.4996 0.4844 0.5281 8.8308 0.5301 8.8286 0.5252 8.8301 0.5392 0.5112 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 0.7515 -0.3950 -0.3708 -0.3764 -0.7622 0.5487 0.5198 0.4711 0.4748 0.4632 -0.8604 0.5148 -0.8716 0.5004 0.5156 0.4719 -0.8308 0.4699 -0.8286 0.4748 -0.8301 0.4608 0.4888 3.5823 1.0213 1.0425 1.0305 1.8810 0.7034 0.7537 0.7627 0.7688 0.7687 1.7527 0.7585 1.7058 0.7749 0.7579 0.7633 1.7417 0.7638 1.7452 0.7666 1.7244 0.7710 0.7462 3.5823 1.0213 1.0425 1.0305 1.8810 0.7034 0.7537 0.7627 0.7688 0.7687 1.7527 0.7585 1.7058 0.7749 0.7579 0.7633 1.7417 0.7638 1.7452 0.7666 1.7244 0.7710 0.7462 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8377 0.9870 0.9633 0.7191 0.1422 0.3887 0.7340 0.3047 0.6056 0.7600 0.7393 0.7677 0.5374 0.5335 0.2195 0.5952 0.7584 0.1754 0.2217 0.7612 0.7444 0.7697 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007443669 -781.984750533692 -4.01394 2.76120 -1.25274 3.44434 -3.32731 0.11703 -0.16482 -0.15055 -0.31537 1.29712 3.29701 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:.0284,-.5244,.0239;.6021,-.3635,-1.2585;.967,-1.0737,.8732;-.462,.6791,.4845;-1.149,-1.4537,-.1216;-2.133,-1.2283,.3802;1.9709,.4894,-1.269;4.8012,-.8262,.4312;.8289,2.711,.5632;-6.0812,-.5977,-.453;2.7457,1.0476,-.9967;2.3638,1.8813,-.5242;-3.2495,-1.0112,.935;-3.9916,-.6992,.3431;3.315,.4937,-.3361;-3.1866,-.4062,1.6816;1.6885,2.9742,.2162;1.585,3.8386,-.1921;4.0186,-.3225,.6724;3.4335,-.9077,1.1651;-5.2239,-.1728,-.5363;-5.1311,.0857,-1.4564;-.937,-2.3946,-.1123; 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 654.8876030915 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 1.860e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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:.0284,-.5244,.0239;.6021,-.3635,-1.2585;.967,-1.0737,.8732;-.462,.6791,.4845;-1.149,-1.4537,-.1216;-2.133,-1.2283,.3802;1.9709,.4894,-1.269;4.8012,-.8262,.4312;.8289,2.711,.5632;-6.0812,-.5977,-.453;2.7457,1.0476,-.9967;2.3638,1.8813,-.5242;-3.2495,-1.0112,.935;-3.9916,-.6992,.3431;3.315,.4937,-.3361;-3.1866,-.4062,1.6816;1.6885,2.9742,.2162;1.585,3.8386,-.1921;4.0186,-.3225,.6724;3.4335,-.9077,1.1651;-5.2239,-.1728,-.5363;-5.1311,.0857,-1.4564;-.937,-2.3946,-.1123; -782.04825450 654.88760309 -1436.93585759 -2375.49530051 938.55944291 -1559.38398239 777.33572789 2.00606241 45.999988519262 45.999988519262 91.999977038525 -49.269780762015 -4.186688230158 -53.456468992173 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 -685.5427 -685.2342 -685.1277 -535.8230 -535.1914 -534.9603 -534.9593 -534.9513 -534.5903 -195.9946 -39.3808 -38.1289 -37.9604 -36.3030 -35.5862 -34.9670 -34.8011 -34.7899 -34.4097 -21.9157 -21.7110 -21.6208 -21.2582 -20.9255 -20.7605 -20.7493 -20.4269 -19.7354 -18.9969 -18.7397 -17.8318 -17.4211 -16.6863 -16.6031 -16.4633 -16.4236 -16.0414 -15.8256 -15.7086 -15.4989 -15.1101 -14.8838 -14.8119 -14.7298 -14.6193 -14.3642 -0.8350 -0.5768 -0.2154 0.1190 0.7270 1.7810 1.9162 2.0163 2.0370 4.0109 4.2885 4.3841 4.6306 5.4044 5.8472 6.0286 7.0629 7.9617 9.0401 10.2282 11.3370 17.0532 17.5987 17.8272 18.8080 18.9964 19.2349 19.6878 20.4684 20.5753 21.1435 21.8726 21.9993 22.0927 22.4115 22.8822 22.9508 23.2667 23.6426 24.6092 25.1030 25.8984 26.2952 26.8069 27.2037 27.5025 27.6663 28.0397 28.4280 28.6949 29.1166 29.2130 29.4851 29.8161 30.2517 30.4702 30.8975 31.2002 31.5548 32.1495 32.4835 32.9797 33.5652 34.0448 34.6626 35.6638 36.2617 36.7724 38.5955 41.7415 41.7681 41.9085 42.3968 43.1776 43.5770 43.7601 43.7764 43.9210 43.9838 44.2487 44.3086 44.3911 44.5280 44.6297 45.1496 45.2808 45.4626 45.5763 45.9785 46.4064 46.4333 47.1193 48.0299 48.4271 48.6839 49.1480 49.6207 52.4770 56.4845 61.0323 61.1640 61.4661 61.4888 62.3173 64.3174 64.7106 66.2690 68.2363 68.3819 68.4917 68.7816 69.7119 72.4099 74.1257 74.8726 77.4945 78.2924 84.3440 85.2077 85.6528 266.9745 683.5708 683.6294 687.0484 689.1033 692.9939 693.6799 886.5829 887.1527 895.6483 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 0.751383 -0.394936 -0.370934 -0.376459 -0.761857 0.548569 0.519874 0.471109 0.474718 0.463284 -0.860375 0.514723 -0.871549 0.500353 0.515580 0.471864 -0.830829 0.469921 -0.828605 0.474768 -0.830131 0.460745 0.488784 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 4.2486 9.3949 9.3709 9.3765 8.7619 0.4514 0.4801 0.5289 0.5253 0.5367 8.8604 0.4853 8.8715 0.4996 0.4844 0.5281 8.8308 0.5301 8.8286 0.5252 8.8301 0.5393 0.5112 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 0.7514 -0.3949 -0.3709 -0.3765 -0.7619 0.5486 0.5199 0.4711 0.4747 0.4633 -0.8604 0.5147 -0.8715 0.5004 0.5156 0.4719 -0.8308 0.4699 -0.8286 0.4748 -0.8301 0.4607 0.4888 3.5825 1.0213 1.0423 1.0304 1.8817 0.7035 0.7536 0.7627 0.7688 0.7686 1.7528 0.7586 1.7059 0.7749 0.7580 0.7634 1.7416 0.7638 1.7451 0.7666 1.7243 0.7710 0.7462 3.5825 1.0213 1.0423 1.0304 1.8817 0.7035 0.7536 0.7627 0.7688 0.7686 1.7528 0.7586 1.7059 0.7749 0.7580 0.7634 1.7416 0.7638 1.7451 0.7666 1.7243 0.7710 0.7462 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8375 0.9869 0.9632 0.7196 0.1425 0.3888 0.7341 0.3047 0.6052 0.7600 0.7394 0.7676 0.5376 0.5338 0.2194 0.5952 0.7584 0.1754 0.2215 0.7612 0.7446 0.7697 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007444498 -781.984755444645 -4.00335 2.75493 -1.24841 3.43412 -3.31740 0.11672 -0.15064 -0.16039 -0.31103 1.29186 3.28364 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:.0284,-.5244,.0239;.6021,-.3635,-1.2585;.967,-1.0737,.8732;-.462,.6791,.4845;-1.149,-1.4537,-.1216;-2.133,-1.2283,.3802;1.9709,.4894,-1.269;4.8012,-.8262,.4312;.8289,2.711,.5632;-6.0812,-.5977,-.453;2.7457,1.0476,-.9967;2.3638,1.8813,-.5242;-3.2495,-1.0112,.935;-3.9916,-.6992,.3431;3.315,.4937,-.3361;-3.1866,-.4062,1.6816;1.6885,2.9742,.2162;1.585,3.8386,-.1921;4.0186,-.3225,.6724;3.4335,-.9077,1.1651;-5.2239,-.1728,-.5363;-5.1311,.0857,-1.4564;-.937,-2.3946,-.1123; 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 654.8876030915 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 1.860e-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 0.018 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:.0284,-.5244,.0239;.6021,-.3635,-1.2585;.967,-1.0737,.8732;-.462,.6791,.4845;-1.149,-1.4537,-.1216;-2.133,-1.2283,.3802;1.9709,.4894,-1.269;4.8012,-.8262,.4312;.8289,2.711,.5632;-6.0812,-.5977,-.453;2.7457,1.0476,-.9967;2.3638,1.8813,-.5242;-3.2495,-1.0112,.935;-3.9916,-.6992,.3431;3.315,.4937,-.3361;-3.1866,-.4062,1.6816;1.6885,2.9742,.2162;1.585,3.8386,-.1921;4.0186,-.3225,.6724;3.4335,-.9077,1.1651;-5.2239,-.1728,-.5363;-5.1311,.0857,-1.4564;-.937,-2.3946,-.1123; -782.04824814 654.88760309 -1436.93585123 -2375.49494573 938.55909449 -1559.38361074 777.33536259 2.00606287 45.999988519411 45.999988519411 91.999977038822 -49.269769216399 -4.186687807979 -53.456457024378 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 -685.5423 -685.2349 -685.1293 -535.8235 -535.1880 -534.9632 -534.9597 -534.9499 -534.5864 -195.9951 -39.3810 -38.1290 -37.9610 -36.3031 -35.5863 -34.9667 -34.8006 -34.7895 -34.4091 -21.9156 -21.7111 -21.6206 -21.2581 -20.9266 -20.7601 -20.7490 -20.4257 -19.7355 -18.9970 -18.7400 -17.8317 -17.4211 -16.6862 -16.6029 -16.4632 -16.4236 -16.0414 -15.8257 -15.7088 -15.4993 -15.1105 -14.8840 -14.8120 -14.7296 -14.6189 -14.3629 -0.8349 -0.5767 -0.2153 0.1194 0.7269 1.7811 1.9164 2.0164 2.0374 4.0109 4.2883 4.3838 4.6304 5.4043 5.8472 6.0287 7.0627 7.9618 9.0399 10.2280 11.3367 17.0533 17.5985 17.8271 18.8080 18.9964 19.2350 19.6876 20.4685 20.5754 21.1436 21.8729 21.9996 22.0928 22.4114 22.8825 22.9511 23.2669 23.6428 24.6093 25.1031 25.8985 26.2954 26.8071 27.2039 27.5030 27.6665 28.0397 28.4282 28.6950 29.1168 29.2130 29.4851 29.8160 30.2515 30.4698 30.8974 31.2001 31.5546 32.1495 32.4832 32.9796 33.5651 34.0446 34.6625 35.6638 36.2619 36.7725 38.5956 41.7413 41.7679 41.9084 42.3967 43.1776 43.5765 43.7597 43.7759 43.9212 43.9841 44.2490 44.3088 44.3921 44.5282 44.6305 45.1498 45.2810 45.4627 45.5767 45.9786 46.4064 46.4336 47.1189 48.0301 48.4270 48.6840 49.1481 49.6204 52.4770 56.4846 61.0324 61.1643 61.4670 61.4891 62.3171 64.3171 64.7098 66.2689 68.2365 68.3821 68.4926 68.7817 69.7120 72.4091 74.1257 74.8727 77.4948 78.2922 84.3439 85.2073 85.6525 266.9741 683.5715 683.6313 687.0493 689.1045 692.9938 693.6796 886.5829 887.1517 895.6476 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 0.751370 -0.394929 -0.370946 -0.376463 -0.761800 0.548568 0.519877 0.471101 0.474714 0.463263 -0.860385 0.514723 -0.871608 0.500364 0.515580 0.471884 -0.830820 0.469918 -0.828584 0.474759 -0.830077 0.460723 0.488768 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 4.2486 9.3949 9.3709 9.3765 8.7618 0.4514 0.4801 0.5289 0.5253 0.5367 8.8604 0.4853 8.8716 0.4996 0.4844 0.5281 8.8308 0.5301 8.8286 0.5252 8.8301 0.5393 0.5112 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 0.7514 -0.3949 -0.3709 -0.3765 -0.7618 0.5486 0.5199 0.4711 0.4747 0.4633 -0.8604 0.5147 -0.8716 0.5004 0.5156 0.4719 -0.8308 0.4699 -0.8286 0.4748 -0.8301 0.4607 0.4888 3.5825 1.0213 1.0423 1.0303 1.8817 0.7035 0.7536 0.7627 0.7688 0.7687 1.7528 0.7586 1.7058 0.7749 0.7580 0.7633 1.7417 0.7638 1.7452 0.7666 1.7243 0.7710 0.7462 3.5825 1.0213 1.0423 1.0303 1.8817 0.7035 0.7536 0.7627 0.7688 0.7687 1.7528 0.7586 1.7058 0.7749 0.7580 0.7633 1.7417 0.7638 1.7452 0.7666 1.7243 0.7710 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8375 0.9869 0.9632 0.7196 0.1425 0.3889 0.7341 0.3047 0.6052 0.7600 0.7394 0.7676 0.5376 0.5338 0.2194 0.5952 0.7583 0.1754 0.2215 0.7612 0.7446 0.7697 0 1 0 2 0 3 0 4 1 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 13 20 14 18 16 17 18 19 20 21 -0.007444498 -781.984749083056 -4.00335 2.75490 -1.24845 3.43412 -3.31740 0.11671 -0.15064 -0.16046 -0.31110 1.29191 3.28377