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:-.1244,-.0484,-.4284;.8376,-.5308,-1.3463;-.0866,-.7737,.749;.0888,1.2928,-.2018;-1.4838,-.2558,-1.0367;-2.2469,-.9556,-.5801;2.4037,.0247,-1.0356;3.3471,-1.3152,2.0551;1.824,3.0932,-.2698;-5.9135,-.9048,1.1687;3.1562,.4061,-.5218;3.031,1.4328,-.493;-3.1099,-1.7266,-.0887;-3.8337,-1.2935,.4484;3.0871,.0084,.4305;-2.716,-2.4216,.4492;2.7363,2.8758,-.4872;3.3077,3.516,-.0537;2.8297,-.5565,1.7692;1.8981,-.7797,1.8865;-4.9969,-.6781,1.3518;-4.9889,.2337,1.6586;-1.5368,-.1975,-1.9972; 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 656.6855122297 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 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.046 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:-.1244,-.0484,-.4284;.8376,-.5308,-1.3463;-.0866,-.7737,.749;.0888,1.2928,-.2018;-1.4838,-.2558,-1.0367;-2.2469,-.9556,-.5801;2.4037,.0247,-1.0356;3.3471,-1.3152,2.0551;1.824,3.0932,-.2698;-5.9135,-.9048,1.1687;3.1562,.4061,-.5218;3.031,1.4328,-.493;-3.1099,-1.7266,-.0887;-3.8337,-1.2935,.4484;3.0871,.0084,.4305;-2.716,-2.4216,.4492;2.7363,2.8758,-.4872;3.3077,3.516,-.0537;2.8297,-.5565,1.7692;1.8981,-.7797,1.8865;-4.9969,-.6781,1.3518;-4.9889,.2337,1.6586;-1.5368,-.1975,-1.9972; -782.04774785 656.68551223 -1438.73326008 -2379.11516216 940.38190208 -1559.36981538 777.32206753 2.00607944 46.000042625244 46.000042625244 92.000085250489 -49.268502221474 -4.186686402873 -53.455188624347 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 -685.5318 -685.2177 -684.9782 -535.9275 -535.1023 -535.0415 -534.9723 -534.9668 -534.5944 -195.9381 -39.3188 -38.0997 -37.8392 -36.3999 -35.5630 -35.0163 -34.8347 -34.7676 -34.3909 -21.8555 -21.7885 -21.5963 -21.3343 -20.9268 -20.8128 -20.7965 -20.4208 -19.7132 -18.9128 -18.7107 -17.8546 -17.4356 -16.7405 -16.5966 -16.4541 -16.2576 -16.1313 -15.7607 -15.6924 -15.5182 -15.0339 -14.8696 -14.8011 -14.7294 -14.6279 -14.3617 -0.8575 -0.5776 -0.2263 0.1525 0.7528 1.6738 1.8993 1.9811 2.0231 4.0766 4.1211 4.4831 4.7355 5.3534 5.6589 5.9928 7.1264 8.1030 9.1697 10.2541 11.4213 16.7063 17.6106 17.9744 18.9537 19.0482 19.2238 19.7946 20.2871 20.7845 21.0975 21.8627 21.9766 22.0754 22.5305 22.7860 22.9053 23.1689 23.5875 24.5950 24.9396 25.9552 26.5955 26.7994 27.3250 27.4605 27.7019 28.0131 28.3845 28.6644 28.9409 29.1255 29.4613 29.8485 30.3522 30.6651 30.9894 31.3533 31.6493 32.0811 32.4486 32.9496 33.5796 34.0599 34.4919 35.8445 36.4090 36.6844 38.1685 41.5280 41.8815 41.9952 42.4122 43.1337 43.5645 43.6471 43.7609 43.8763 43.9306 44.0234 44.2876 44.4015 44.5534 44.7464 45.2520 45.4121 45.6977 45.7819 45.8728 46.2554 46.7907 47.2356 47.7965 48.3273 48.8750 49.0769 49.6211 52.7266 56.6996 59.7825 61.2387 61.4190 61.4286 63.1759 64.3548 64.7440 66.4168 67.1449 68.3722 68.4096 68.6531 70.0620 72.5160 73.3460 74.7055 77.6457 78.4947 84.4253 85.3707 85.5762 267.1127 683.4704 683.6522 687.1407 689.2141 692.8450 693.7072 886.3492 887.2878 895.8267 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 0.752202 -0.403375 -0.381300 -0.365023 -0.764644 0.548539 0.518136 0.470330 0.475742 0.463759 -0.853753 0.518134 -0.868972 0.500603 0.512322 0.471708 -0.829891 0.471445 -0.835614 0.479220 -0.830184 0.461302 0.489315 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 4.2478 9.4034 9.3813 9.3650 8.7646 0.4515 0.4819 0.5297 0.5243 0.5362 8.8538 0.4819 8.8690 0.4994 0.4877 0.5283 8.8299 0.5286 8.8356 0.5208 8.8302 0.5387 0.5107 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 0.7522 -0.4034 -0.3813 -0.3650 -0.7646 0.5485 0.5181 0.4703 0.4757 0.4638 -0.8538 0.5181 -0.8690 0.5006 0.5123 0.4717 -0.8299 0.4714 -0.8356 0.4792 -0.8302 0.4613 0.4893 3.5825 1.0127 1.0259 1.0484 1.8746 0.7036 0.7540 0.7636 0.7649 0.7683 1.7610 0.7552 1.7102 0.7745 0.7610 0.7637 1.7428 0.7627 1.7388 0.7682 1.7246 0.7706 0.7463 3.5825 1.0127 1.0259 1.0484 1.8746 0.7036 0.7540 0.7636 0.7649 0.7683 1.7610 0.7552 1.7102 0.7745 0.7610 0.7637 1.7428 0.7627 1.7388 0.7682 1.7246 0.7706 0.7463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8419 0.9472 0.9974 0.7209 0.1258 0.3826 0.7327 0.3106 0.6235 0.7612 0.7451 0.7670 0.5310 0.5338 0.2206 0.5935 0.7584 0.1768 0.2246 0.7593 0.7274 0.7691 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 -0.007505471 -781.983670001402 -2.80830 1.77719 -1.03111 0.42551 -0.20529 0.22021 4.53591 -3.40411 1.13180 1.54682 3.93172 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:-.1242,-.0475,-.4267;.8376,-.5315,-1.3445;-.0867,-.7726,.7506;.0896,1.2933,-.2014;-1.4843,-.2549,-1.0353;-2.2465,-.9563,-.5798;2.4027,.0254,-1.0362;3.3461,-1.3161,2.054;1.825,3.0928,-.2709;-5.9146,-.9037,1.1659;3.1564,.4059,-.5233;3.0314,1.4326,-.4918;-3.1098,-1.7267,-.0877;-3.8327,-1.2933,.4503;3.0888,.0064,.4283;-2.7164,-2.4232,.4485;2.7375,2.8756,-.4875;3.3078,3.5163,-.0538;2.8308,-.5558,1.7684;1.8988,-.7769,1.8863;-4.9989,-.6782,1.3492;-4.9922,.2306,1.66;-1.5364,-.1964,-1.9958; 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 656.6933526228 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 0.009 sec Total time needed 0.016 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:-.1242,-.0475,-.4267;.8376,-.5315,-1.3445;-.0867,-.7726,.7506;.0896,1.2933,-.2014;-1.4843,-.2549,-1.0353;-2.2465,-.9563,-.5798;2.4027,.0254,-1.0362;3.3461,-1.3161,2.054;1.825,3.0928,-.2709;-5.9146,-.9037,1.1659;3.1564,.4059,-.5233;3.0314,1.4326,-.4918;-3.1098,-1.7267,-.0877;-3.8327,-1.2933,.4503;3.0888,.0064,.4283;-2.7164,-2.4232,.4485;2.7375,2.8756,-.4875;3.3078,3.5163,-.0538;2.8308,-.5558,1.7684;1.8988,-.7769,1.8863;-4.9989,-.6782,1.3492;-4.9922,.2306,1.66;-1.5364,-.1964,-1.9958; -782.04775166 656.69335262 -1438.74110428 -2379.12446557 940.38336129 -1559.37580594 777.32805428 2.00607169 46.000042181842 46.000042181842 92.000084363684 -49.269227262418 -4.186743789318 -53.455971051736 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 -685.5325 -685.2210 -684.9858 -535.9268 -535.1004 -535.0418 -534.9703 -534.9681 -534.5921 -195.9410 -39.3223 -38.1014 -37.8475 -36.3998 -35.5612 -35.0174 -34.8364 -34.7728 -34.4010 -21.8555 -21.7871 -21.5942 -21.3321 -20.9312 -20.8108 -20.7962 -20.4322 -19.7145 -18.9162 -18.7143 -17.8564 -17.4377 -16.7433 -16.5995 -16.4567 -16.2615 -16.1333 -15.7650 -15.6941 -15.5192 -15.0388 -14.8688 -14.8011 -14.7312 -14.6286 -14.3660 -0.8572 -0.5703 -0.2262 0.1571 0.7554 1.6754 1.8983 1.9807 2.0370 4.0772 4.1225 4.4818 4.7347 5.3540 5.6613 5.9897 7.1289 8.0925 9.1672 10.2567 11.4233 16.7033 17.6183 17.9685 18.9545 19.0447 19.2201 19.7912 20.2870 20.7807 21.0979 21.8678 21.9829 22.0788 22.5381 22.7964 22.9183 23.1736 23.5834 24.5947 24.9364 25.9548 26.5925 26.8033 27.3252 27.4598 27.7080 28.0149 28.3889 28.6649 28.9420 29.1266 29.4583 29.8489 30.3516 30.6651 30.9909 31.3494 31.6439 32.0863 32.4462 32.9467 33.5787 34.0578 34.4909 35.8442 36.4035 36.6898 38.1694 41.5329 41.8802 41.9911 42.4118 43.1345 43.5685 43.6462 43.7626 43.8736 43.9264 44.0213 44.2864 44.3962 44.5503 44.7456 45.2506 45.4128 45.6921 45.7823 45.8718 46.2536 46.7875 47.2330 47.7972 48.3262 48.8811 49.0770 49.6191 52.7144 56.6745 59.7940 61.2379 61.4270 61.4610 63.1831 64.3625 64.7561 66.4149 67.1450 68.3736 68.4659 68.6535 70.0499 72.5284 73.3477 74.6954 77.6306 78.4908 84.4210 85.3748 85.5788 267.1014 683.4727 683.6583 687.1412 689.2170 692.8429 693.7076 886.3465 887.2910 895.8291 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 0.752330 -0.403593 -0.381066 -0.364602 -0.764964 0.548528 0.518156 0.470274 0.475695 0.463783 -0.853713 0.518097 -0.869047 0.500817 0.512191 0.471678 -0.829825 0.471458 -0.835542 0.479183 -0.830397 0.461321 0.489236 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 4.2477 9.4036 9.3811 9.3646 8.7650 0.4515 0.4818 0.5297 0.5243 0.5362 8.8537 0.4819 8.8690 0.4992 0.4878 0.5283 8.8298 0.5285 8.8355 0.5208 8.8304 0.5387 0.5108 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 0.7523 -0.4036 -0.3811 -0.3646 -0.7650 0.5485 0.5182 0.4703 0.4757 0.4638 -0.8537 0.5181 -0.8690 0.5008 0.5122 0.4717 -0.8298 0.4715 -0.8355 0.4792 -0.8304 0.4613 0.4892 3.5823 1.0124 1.0262 1.0490 1.8743 0.7036 0.7540 0.7637 0.7649 0.7683 1.7610 0.7552 1.7100 0.7742 0.7612 0.7637 1.7428 0.7627 1.7389 0.7682 1.7243 0.7705 0.7464 3.5823 1.0124 1.0262 1.0490 1.8743 0.7036 0.7540 0.7637 0.7649 0.7683 1.7610 0.7552 1.7100 0.7742 0.7612 0.7637 1.7428 0.7627 1.7389 0.7682 1.7243 0.7705 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 0.8414 0.9475 0.9980 0.7203 0.1260 0.3828 0.7328 0.3105 0.6233 0.7613 0.7451 0.7671 0.5309 0.5340 0.2206 0.5935 0.7584 0.1765 0.2246 0.7593 0.7274 0.7691 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 -0.007505702 -781.983679771478 -2.81096 1.77884 -1.03212 0.41944 -0.20123 0.21821 4.52649 -3.39302 1.13347 1.54843 3.93580 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:-.1233,-.0455,-.4222;.8377,-.5335,-1.3397;-.0864,-.7688,.7557;.0921,1.2949,-.201;-1.4852,-.2519,-1.0307;-2.2466,-.9543,-.5756;2.4009,.0242,-1.0357;3.3443,-1.3194,2.0498;1.8273,3.0912,-.2727;-5.9186,-.902,1.1581;3.157,.4051,-.5264;3.0352,1.4323,-.498;-3.1089,-1.7277,-.086;-3.835,-1.2967,.4494;3.0912,.0094,.4266;-2.7167,-2.426,.4485;2.7402,2.8749,-.4882;3.3087,3.5162,-.053;2.8331,-.5553,1.7668;1.9002,-.772,1.8857;-5.0034,-.6796,1.3434;-4.9978,.2245,1.6637;-1.5359,-.1942,-1.9914; 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 656.6913293447 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.032 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:-.1233,-.0455,-.4222;.8377,-.5335,-1.3397;-.0864,-.7688,.7557;.0921,1.2949,-.201;-1.4852,-.2519,-1.0307;-2.2466,-.9543,-.5756;2.4009,.0242,-1.0357;3.3443,-1.3194,2.0498;1.8273,3.0912,-.2727;-5.9186,-.902,1.1581;3.157,.4051,-.5264;3.0352,1.4323,-.498;-3.1089,-1.7277,-.086;-3.835,-1.2967,.4494;3.0912,.0094,.4266;-2.7167,-2.426,.4485;2.7402,2.8749,-.4882;3.3087,3.5162,-.053;2.8331,-.5553,1.7668;1.9002,-.772,1.8857;-5.0034,-.6796,1.3434;-4.9978,.2245,1.6637;-1.5359,-.1942,-1.9914; -782.04775961 656.69132934 -1438.73908895 -2379.11281408 940.37372512 -1559.38011117 777.33235156 2.00606614 46.000042056478 46.000042056478 92.000084112956 -49.269765050744 -4.186783901898 -53.456548952642 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 -685.5359 -685.2287 -684.9999 -535.9266 -535.0964 -535.0379 -534.9708 -534.9670 -534.5896 -195.9469 -39.3298 -38.1062 -37.8635 -36.3992 -35.5563 -35.0156 -34.8369 -34.7751 -34.4076 -21.8564 -21.7852 -21.5908 -21.3284 -20.9386 -20.8038 -20.7945 -20.4387 -19.7174 -18.9229 -18.7219 -17.8598 -17.4396 -16.7481 -16.6038 -16.4624 -16.2689 -16.1348 -15.7710 -15.6977 -15.5203 -15.0484 -14.8683 -14.7966 -14.7319 -14.6282 -14.3694 -0.8570 -0.5643 -0.2254 0.1613 0.7585 1.6795 1.8967 1.9823 2.0485 4.0781 4.1266 4.4803 4.7325 5.3560 5.6621 5.9880 7.1357 8.0716 9.1609 10.2621 11.4273 16.6977 17.6295 17.9670 18.9464 19.0402 19.2153 19.7928 20.2861 20.7780 21.0868 21.8733 21.9906 22.0870 22.5450 22.7979 22.9317 23.1792 23.5776 24.5940 24.9311 25.9578 26.5883 26.8083 27.3158 27.4694 27.7164 28.0249 28.3980 28.6682 28.9438 29.1296 29.4557 29.8472 30.3452 30.6585 30.9958 31.3431 31.6469 32.0887 32.4415 32.9503 33.5725 34.0541 34.4905 35.8481 36.4039 36.6882 38.1775 41.5361 41.8770 41.9819 42.4116 43.1320 43.5718 43.6465 43.7658 43.8759 43.9314 44.0250 44.2858 44.3936 44.5544 44.7474 45.2469 45.4075 45.6901 45.7825 45.8687 46.2521 46.7826 47.2373 47.7975 48.3186 48.8896 49.0720 49.6177 52.6931 56.6258 59.8127 61.2354 61.4222 61.4953 63.1956 64.3717 64.7694 66.4151 67.1531 68.3701 68.5114 68.6533 70.0199 72.5452 73.3615 74.6828 77.6042 78.4855 84.4110 85.3810 85.5877 267.0812 683.4801 683.6634 687.1289 689.2132 692.8307 693.7075 886.3399 887.2967 895.8338 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 0.752656 -0.404015 -0.380556 -0.363783 -0.765579 0.548564 0.518224 0.470200 0.475694 0.463729 -0.853848 0.518266 -0.869334 0.501116 0.512166 0.471719 -0.830049 0.471509 -0.835596 0.479099 -0.830690 0.461384 0.489123 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 4.2473 9.4040 9.3806 9.3638 8.7656 0.4514 0.4818 0.5298 0.5243 0.5363 8.8538 0.4817 8.8693 0.4989 0.4878 0.5283 8.8300 0.5285 8.8356 0.5209 8.8307 0.5386 0.5109 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 0.7527 -0.4040 -0.3806 -0.3638 -0.7656 0.5486 0.5182 0.4702 0.4757 0.4637 -0.8538 0.5183 -0.8693 0.5011 0.5122 0.4717 -0.8300 0.4715 -0.8356 0.4791 -0.8307 0.4614 0.4891 3.5818 1.0119 1.0270 1.0501 1.8735 0.7036 0.7540 0.7637 0.7649 0.7683 1.7610 0.7551 1.7096 0.7739 0.7612 0.7637 1.7426 0.7626 1.7388 0.7683 1.7240 0.7705 0.7465 3.5818 1.0119 1.0270 1.0501 1.8735 0.7036 0.7540 0.7637 0.7649 0.7683 1.7610 0.7551 1.7096 0.7739 0.7612 0.7637 1.7426 0.7626 1.7388 0.7683 1.7240 0.7705 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 0.8404 0.9481 0.9990 0.7190 0.1264 0.3830 0.7330 0.3101 0.6228 0.7614 0.7451 0.7672 0.5310 0.5344 0.2204 0.5936 0.7583 0.1760 0.2243 0.7593 0.7274 0.7691 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 -0.007506426 -781.983677774840 -2.82260 1.78422 -1.03837 0.40650 -0.18977 0.21673 4.49707 -3.36561 1.13146 1.55093 3.94215 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:-.1228,-.0434,-.4175;.8376,-.5335,-1.3353;-.0859,-.7654,.7608;.0935,1.2967,-.1989;-1.4858,-.2493,-1.0259;-2.2453,-.9548,-.573;2.3993,.0246,-1.0373;3.3434,-1.3216,2.0466;1.8299,3.0909,-.2758;-5.9246,-.9012,1.1474;3.1574,.4044,-.5299;3.0357,1.4315,-.4973;-3.1081,-1.7285,-.0841;-3.8349,-1.2978,.4504;3.0944,.0059,.4219;-2.7175,-2.4289,.4487;2.7431,2.8746,-.4903;3.3107,3.516,-.054;2.8361,-.5542,1.765;1.9023,-.7664,1.8856;-5.0094,-.6818,1.3375;-5.0037,.219,1.6688;-1.5354,-.1912,-1.9865; 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 656.6529167302 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 0.010 sec Total time needed 0.016 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:-.1228,-.0434,-.4175;.8376,-.5335,-1.3353;-.0859,-.7654,.7608;.0935,1.2967,-.1989;-1.4858,-.2493,-1.0259;-2.2453,-.9548,-.573;2.3993,.0246,-1.0373;3.3434,-1.3216,2.0466;1.8299,3.0909,-.2758;-5.9246,-.9012,1.1474;3.1574,.4044,-.5299;3.0357,1.4315,-.4973;-3.1081,-1.7285,-.0841;-3.8349,-1.2978,.4504;3.0944,.0059,.4219;-2.7175,-2.4289,.4487;2.7431,2.8746,-.4903;3.3107,3.516,-.054;2.8361,-.5542,1.765;1.9023,-.7664,1.8856;-5.0094,-.6818,1.3375;-5.0037,.219,1.6688;-1.5354,-.1912,-1.9865; -782.04777916 656.65291673 -1438.70069589 -2379.03099046 940.33029457 -1559.37752191 777.32974274 2.00606954 46.000041441592 46.000041441592 92.000082883184 -49.269424540397 -4.186757412581 -53.456181952977 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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-17.8609 -17.4371 -16.7507 -16.6050 -16.4658 -16.2740 -16.1360 -15.7748 -15.7019 -15.5215 -15.0552 -14.8686 -14.7954 -14.7331 -14.6305 -14.3630 -0.8573 -0.5649 -0.2253 0.1598 0.7579 1.6821 1.8952 1.9823 2.0471 4.0772 4.1282 4.4755 4.7326 5.3530 5.6627 5.9816 7.1391 8.0583 9.1518 10.2650 11.4274 16.6930 17.6436 17.9578 18.9482 19.0377 19.2142 19.7912 20.2856 20.7743 21.0785 21.8740 21.9906 22.0906 22.5456 22.7967 22.9287 23.1868 23.5719 24.5912 24.9221 25.9565 26.5831 26.8075 27.3173 27.4601 27.7274 28.0262 28.4017 28.6658 28.9433 29.1307 29.4499 29.8477 30.3394 30.6549 31.0015 31.3378 31.6387 32.0969 32.4348 32.9444 33.5692 34.0490 34.4913 35.8461 36.3971 36.6987 38.1748 41.5356 41.8732 41.9780 42.4118 43.1368 43.5790 43.6457 43.7694 43.8734 43.9261 44.0225 44.2852 44.4034 44.5719 44.7490 45.2423 45.4081 45.6898 45.7779 45.8674 46.2500 46.7765 47.2357 47.7949 48.3178 48.8992 49.0755 49.6177 52.6751 56.5967 59.8286 61.2337 61.4212 61.4844 63.1997 64.3749 64.7778 66.4094 67.1567 68.3674 68.4924 68.6515 70.0031 72.5452 73.3623 74.6646 77.5866 78.4819 84.3966 85.3818 85.5938 267.0656 683.4821 683.6605 687.1315 689.2101 692.8288 693.7057 886.3326 887.3021 895.8342 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 0.752776 -0.404348 -0.380138 -0.363278 -0.765860 0.548574 0.518241 0.470084 0.475603 0.463713 -0.853706 0.518156 -0.869484 0.501272 0.511910 0.471695 -0.829890 0.471517 -0.835524 0.479045 -0.830805 0.461349 0.489099 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 4.2472 9.4043 9.3801 9.3633 8.7659 0.4514 0.4818 0.5299 0.5244 0.5363 8.8537 0.4818 8.8695 0.4987 0.4881 0.5283 8.8299 0.5285 8.8355 0.5210 8.8308 0.5387 0.5109 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 0.7528 -0.4043 -0.3801 -0.3633 -0.7659 0.5486 0.5182 0.4701 0.4756 0.4637 -0.8537 0.5182 -0.8695 0.5013 0.5119 0.4717 -0.8299 0.4715 -0.8355 0.4790 -0.8308 0.4613 0.4891 3.5815 1.0115 1.0276 1.0508 1.8732 0.7036 0.7539 0.7638 0.7650 0.7683 1.7611 0.7551 1.7093 0.7737 0.7616 0.7637 1.7428 0.7626 1.7389 0.7684 1.7236 0.7705 0.7465 3.5815 1.0115 1.0276 1.0508 1.8732 0.7036 0.7539 0.7638 0.7650 0.7683 1.7611 0.7551 1.7093 0.7737 0.7616 0.7637 1.7428 0.7626 1.7389 0.7684 1.7236 0.7705 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 0.8396 0.9487 0.9996 0.7184 0.1267 0.3833 0.7330 0.3098 0.6225 0.7615 0.7451 0.7672 0.5310 0.5348 0.2205 0.5936 0.7584 0.1757 0.2242 0.7593 0.7274 0.7691 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 -0.007506448 -781.983679682018 -2.82965 1.78763 -1.04201 0.38787 -0.17656 0.21131 4.46514 -3.33562 1.12952 1.55121 3.94286 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:-.1221,-.0401,-.41;.8368,-.5328,-1.3284;-.0847,-.7597,.7694;.0961,1.3001,-.1946;-1.4859,-.2454,-1.017;-2.2432,-.9541,-.5669;2.3971,.0235,-1.0383;3.3435,-1.3256,2.04;1.8342,3.0907,-.28;-5.9351,-.8996,1.1266;3.1583,.4032,-.5349;3.0385,1.4305,-.5033;-3.1071,-1.7298,-.0814;-3.8366,-1.3004,.4502;3.0977,.0068,.4175;-2.7192,-2.4321,.4508;2.7474,2.8742,-.4943;3.3152,3.5141,-.0557;2.8409,-.5538,1.7623;1.9061,-.7596,1.8862;-5.02,-.6869,1.3289;-5.0122,.2087,1.6773;-1.5355,-.1862,-1.9777; 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 656.5676610976 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 0.052 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 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:-.1221,-.0401,-.41;.8368,-.5328,-1.3284;-.0847,-.7597,.7694;.0961,1.3001,-.1946;-1.4859,-.2454,-1.017;-2.2432,-.9541,-.5669;2.3971,.0235,-1.0383;3.3435,-1.3256,2.04;1.8342,3.0907,-.28;-5.9351,-.8996,1.1266;3.1583,.4032,-.5349;3.0385,1.4305,-.5033;-3.1071,-1.7298,-.0814;-3.8366,-1.3004,.4502;3.0977,.0068,.4175;-2.7192,-2.4321,.4508;2.7474,2.8742,-.4943;3.3152,3.5141,-.0557;2.8409,-.5538,1.7623;1.9061,-.7596,1.8862;-5.02,-.6869,1.3289;-5.0122,.2087,1.6773;-1.5355,-.1862,-1.9777; -782.04781132 656.56766110 -1438.61547241 -2378.85633095 940.24085854 -1559.37298917 777.32517785 2.00607549 46.000040734742 46.000040734742 92.000081469484 -49.268824066286 -4.186703298072 -53.455527364359 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 -685.5496 -685.2421 -685.0130 -535.9281 -535.1084 -535.0320 -534.9709 -534.9626 -534.5798 -195.9606 -39.3441 -38.1208 -37.8805 -36.4008 -35.5567 -35.0110 -34.8350 -34.7639 -34.3890 -21.8648 -21.7826 -21.5916 -21.3277 -20.9423 -20.7971 -20.7889 -20.4137 -19.7279 -18.9355 -18.7338 -17.8622 -17.4336 -16.7533 -16.6054 -16.4693 -16.2791 -16.1368 -15.7783 -15.7080 -15.5243 -15.0625 -14.8707 -14.7905 -14.7325 -14.6348 -14.3548 -0.8575 -0.5691 -0.2243 0.1545 0.7549 1.6861 1.8945 1.9844 2.0400 4.0749 4.1283 4.4677 4.7323 5.3498 5.6603 5.9762 7.1407 8.0510 9.1384 10.2651 11.4235 16.6866 17.6608 17.9554 18.9436 19.0373 19.2168 19.7935 20.2834 20.7740 21.0665 21.8706 21.9873 22.0952 22.5435 22.7896 22.9133 23.1915 23.5651 24.5880 24.9119 25.9567 26.5796 26.8059 27.3130 27.4577 27.7396 28.0314 28.4011 28.6618 28.9383 29.1281 29.4452 29.8438 30.3260 30.6464 31.0094 31.3323 31.6382 32.1033 32.4260 32.9442 33.5619 34.0434 34.4926 35.8495 36.3967 36.7016 38.1784 41.5265 41.8696 41.9722 42.4110 43.1388 43.5873 43.6444 43.7711 43.8760 43.9289 44.0226 44.2827 44.4150 44.5955 44.7523 45.2338 45.4034 45.6903 45.7679 45.8646 46.2454 46.7666 47.2362 47.7888 48.3134 48.9057 49.0779 49.6215 52.6601 56.5825 59.8438 61.2333 61.4209 61.4543 63.1951 64.3693 64.7791 66.4055 67.1687 68.3640 68.4462 68.6510 69.9912 72.5269 73.3715 74.6445 77.5794 78.4762 84.3791 85.3815 85.5920 267.0549 683.4863 683.6506 687.1252 689.1996 692.8220 693.7019 886.3226 887.3034 895.8293 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 0.752902 -0.404614 -0.379721 -0.363118 -0.765687 0.548600 0.518276 0.469976 0.475573 0.463764 -0.853654 0.518130 -0.869672 0.501312 0.511768 0.471693 -0.829912 0.471519 -0.835566 0.478978 -0.831044 0.461371 0.489126 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 4.2471 9.4046 9.3797 9.3631 8.7657 0.4514 0.4817 0.5300 0.5244 0.5362 8.8537 0.4819 8.8697 0.4987 0.4882 0.5283 8.8299 0.5285 8.8356 0.5210 8.8310 0.5386 0.5109 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 0.7529 -0.4046 -0.3797 -0.3631 -0.7657 0.5486 0.5183 0.4700 0.4756 0.4638 -0.8537 0.5181 -0.8697 0.5013 0.5118 0.4717 -0.8299 0.4715 -0.8356 0.4790 -0.8310 0.4614 0.4891 3.5813 1.0111 1.0282 1.0510 1.8735 0.7037 0.7539 0.7639 0.7651 0.7683 1.7613 0.7552 1.7090 0.7737 0.7618 0.7637 1.7428 0.7626 1.7388 0.7685 1.7231 0.7705 0.7464 3.5813 1.0111 1.0282 1.0510 1.8735 0.7037 0.7539 0.7639 0.7651 0.7683 1.7613 0.7552 1.7090 0.7737 0.7618 0.7637 1.7428 0.7626 1.7388 0.7685 1.7231 0.7705 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 0.8387 0.9492 0.9998 0.7183 0.1272 0.3837 0.7330 0.3094 0.6220 0.7616 0.7451 0.7671 0.5311 0.5354 0.2205 0.5938 0.7584 0.1755 0.2239 0.7593 0.7273 0.7690 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 -0.007506242 -781.983678928530 -2.83981 1.79266 -1.04716 0.35983 -0.15381 0.20602 4.40892 -3.28898 1.11994 1.54701 3.93218 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:-.1212,-.0364,-.402;.8357,-.5316,-1.3216;-.0829,-.7538,.7785;.0992,1.3041,-.1894;-1.4859,-.2408,-1.0064;-2.2419,-.9507,-.5577;2.3945,.0233,-1.0397;3.3457,-1.329,2.0333;1.8394,3.0915,-.2846;-5.9455,-.8984,1.1038;3.159,.402,-.54;3.0405,1.4293,-.5075;-3.1062,-1.7313,-.0784;-3.8418,-1.3055,.4474;3.1015,.0056,.4122;-2.7213,-2.4341,.4553;2.7523,2.8741,-.4996;3.3214,3.5115,-.0592;2.8467,-.5536,1.7595;1.9112,-.7539,1.8872;-5.0315,-.6936,1.3208;-5.0217,.197,1.6821;-1.5371,-.18,-1.967; 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 656.4668980692 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 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.100 sec Total time needed 0.119 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:-.1212,-.0364,-.402;.8357,-.5316,-1.3216;-.0829,-.7538,.7785;.0992,1.3041,-.1894;-1.4859,-.2408,-1.0064;-2.2419,-.9507,-.5577;2.3945,.0233,-1.0397;3.3457,-1.329,2.0333;1.8394,3.0915,-.2846;-5.9455,-.8984,1.1038;3.159,.402,-.54;3.0405,1.4293,-.5075;-3.1062,-1.7313,-.0784;-3.8418,-1.3055,.4474;3.1015,.0056,.4122;-2.7213,-2.4341,.4553;2.7523,2.8741,-.4996;3.3214,3.5115,-.0592;2.8467,-.5536,1.7595;1.9112,-.7539,1.8872;-5.0315,-.6936,1.3208;-5.0217,.197,1.6821;-1.5371,-.18,-1.967; -782.04783500 656.46689807 -1438.51473307 -2378.64888782 940.13415475 -1559.37147482 777.32363982 2.00607751 46.000040755190 46.000040755190 92.000081510379 -49.268646856509 -4.186685334117 -53.455332190626 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 -685.5596 -685.2458 -685.0139 -535.9292 -535.1201 -535.0265 -534.9691 -534.9608 -534.5750 -195.9659 -39.3494 -38.1280 -37.8820 -36.4019 -35.5604 -35.0074 -34.8329 -34.7653 -34.3855 -21.8710 -21.7824 -21.5955 -21.3302 -20.9408 -20.7955 -20.7861 -20.4122 -19.7342 -18.9402 -18.7365 -17.8624 -17.4321 -16.7552 -16.6053 -16.4712 -16.2818 -16.1383 -15.7795 -15.7125 -15.5273 -15.0663 -14.8737 -14.7865 -14.7317 -14.6399 -14.3513 -0.8565 -0.5707 -0.2224 0.1498 0.7525 1.6906 1.8953 1.9871 2.0395 4.0719 4.1276 4.4616 4.7311 5.3478 5.6546 5.9706 7.1409 8.0507 9.1262 10.2646 11.4183 16.6801 17.6694 17.9539 18.9417 19.0408 19.2246 19.8057 20.2824 20.7742 21.0589 21.8668 21.9838 22.0991 22.5455 22.7880 22.9050 23.1970 23.5604 24.5826 24.9049 25.9570 26.5799 26.7983 27.3138 27.4548 27.7537 28.0377 28.3965 28.6547 28.9329 29.1263 29.4409 29.8405 30.3140 30.6370 31.0163 31.3305 31.6386 32.1028 32.4226 32.9413 33.5582 34.0411 34.4961 35.8495 36.4083 36.7059 38.1765 41.5173 41.8685 41.9700 42.4103 43.1436 43.5897 43.6458 43.7721 43.8773 43.9302 44.0206 44.2852 44.4168 44.6031 44.7562 45.2251 45.4013 45.6917 45.7545 45.8626 46.2417 46.7542 47.2402 47.7810 48.3134 48.9059 49.0813 49.6199 52.6532 56.5878 59.8533 61.2354 61.4238 61.4498 63.1808 64.3562 64.7721 66.4060 67.1830 68.3659 68.4382 68.6550 69.9850 72.5075 73.3794 74.6230 77.5860 78.4645 84.3629 85.3819 85.5851 267.0529 683.4910 683.6496 687.1249 689.1846 692.8204 693.6941 886.3134 887.3029 895.8224 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 0.753037 -0.404788 -0.379436 -0.363281 -0.765298 0.548670 0.518323 0.469855 0.475519 0.463697 -0.853561 0.517989 -0.869905 0.501188 0.511580 0.471730 -0.829762 0.471469 -0.835534 0.478933 -0.831045 0.461378 0.489241 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 4.2470 9.4048 9.3794 9.3633 8.7653 0.4513 0.4817 0.5301 0.5245 0.5363 8.8536 0.4820 8.8699 0.4988 0.4884 0.5283 8.8298 0.5285 8.8355 0.5211 8.8310 0.5386 0.5108 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 0.7530 -0.4048 -0.3794 -0.3633 -0.7653 0.5487 0.5183 0.4699 0.4755 0.4637 -0.8536 0.5180 -0.8699 0.5012 0.5116 0.4717 -0.8298 0.4715 -0.8355 0.4789 -0.8310 0.4614 0.4892 3.5810 1.0108 1.0286 1.0507 1.8740 0.7037 0.7538 0.7640 0.7651 0.7684 1.7614 0.7554 1.7087 0.7739 0.7621 0.7637 1.7430 0.7627 1.7389 0.7685 1.7231 0.7706 0.7463 3.5810 1.0108 1.0286 1.0507 1.8740 0.7037 0.7538 0.7640 0.7651 0.7684 1.7614 0.7554 1.7087 0.7739 0.7621 0.7637 1.7430 0.7627 1.7389 0.7685 1.7231 0.7706 0.7463 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8380 0.9495 0.9996 0.7186 0.1276 0.3840 0.7329 0.3090 0.6216 0.7617 0.7451 0.7671 0.5311 0.5359 0.2206 0.5940 0.7584 0.1754 0.2237 0.7594 0.7273 0.7690 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 -0.007505799 -781.983677398154 -2.85352 1.79834 -1.05518 0.32926 -0.12789 0.20137 4.34641 -3.24003 1.10638 1.54209 3.91967 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:-.1212,-.0325,-.3942;.8335,-.5282,-1.3158;-.0806,-.7492,.7867;.1011,1.3083,-.1823;-1.4863,-.2366,-.9954;-2.2398,-.9506,-.5502;2.392,.0224,-1.0398;3.3507,-1.3321,2.0263;1.8456,3.0928,-.2881;-5.9561,-.8994,1.0808;3.1597,.4006,-.5444;3.0438,1.4282,-.5154;-3.1062,-1.7322,-.0742;-3.8441,-1.3076,.4488;3.1044,.0078,.4092;-2.7239,-2.4355,.4607;2.7576,2.8738,-.5055;3.3292,3.5081,-.0639;2.8532,-.5542,1.7569;1.9177,-.7513,1.8884;-5.0446,-.7007,1.3117;-5.0354,.1855,1.682;-1.5406,-.1716,-1.9555; 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 656.3282644518 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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:-.1212,-.0325,-.3942;.8335,-.5282,-1.3158;-.0806,-.7492,.7867;.1011,1.3083,-.1823;-1.4863,-.2366,-.9954;-2.2398,-.9506,-.5502;2.392,.0224,-1.0398;3.3507,-1.3321,2.0263;1.8456,3.0928,-.2881;-5.9561,-.8994,1.0808;3.1597,.4006,-.5444;3.0438,1.4282,-.5154;-3.1062,-1.7322,-.0742;-3.8441,-1.3076,.4488;3.1044,.0078,.4092;-2.7239,-2.4355,.4607;2.7576,2.8738,-.5055;3.3292,3.5081,-.0639;2.8532,-.5542,1.7569;1.9177,-.7513,1.8884;-5.0446,-.7007,1.3117;-5.0354,.1855,1.682;-1.5406,-.1716,-1.9555; -782.04783428 656.32826445 -1438.37609873 -2378.36646183 939.99036310 -1559.37489337 777.32705909 2.00607309 46.000039662655 46.000039662655 92.000079325310 -49.269093341787 -4.186714289454 -53.455807631241 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 -685.5636 -685.2466 -685.0137 -535.9288 -535.1292 -535.0226 -534.9697 -534.9619 -534.5716 -195.9690 -39.3516 -38.1316 -37.8795 -36.4023 -35.5669 -35.0053 -34.8320 -34.7726 -34.3901 -21.8770 -21.7836 -21.5991 -21.3337 -20.9394 -20.7967 -20.7851 -20.4190 -19.7390 -18.9426 -18.7363 -17.8627 -17.4325 -16.7564 -16.6060 -16.4718 -16.2822 -16.1396 -15.7805 -15.7151 -15.5309 -15.0668 -14.8756 -14.7833 -14.7312 -14.6462 -14.3509 -0.8556 -0.5678 -0.2213 0.1477 0.7505 1.6953 1.8958 1.9897 2.0477 4.0692 4.1267 4.4548 4.7317 5.3493 5.6548 5.9696 7.1378 8.0584 9.1152 10.2619 11.4128 16.6734 17.6798 17.9597 18.9340 19.0397 19.2253 19.8121 20.2783 20.7746 21.0621 21.8648 21.9834 22.1026 22.5506 22.7922 22.9104 23.1970 23.5579 24.5804 24.9003 25.9574 26.5811 26.8006 27.3108 27.4617 27.7625 28.0414 28.3932 28.6521 28.9245 29.1206 29.4389 29.8339 30.3002 30.6309 31.0228 31.3288 31.6412 32.1116 32.4154 32.9407 33.5515 34.0389 34.4997 35.8614 36.4150 36.7040 38.1887 41.5100 41.8697 41.9695 42.4097 43.1443 43.5976 43.6445 43.7710 43.8794 43.9335 44.0183 44.2810 44.4146 44.6024 44.7584 45.2192 45.3963 45.6868 45.7386 45.8597 46.2365 46.7407 47.2354 47.7731 48.3118 48.9067 49.0821 49.6255 52.6523 56.6087 59.8670 61.2367 61.4255 61.4708 63.1645 64.3402 64.7715 66.4058 67.2040 68.3671 68.4645 68.6599 69.9950 72.5004 73.4000 74.6113 77.6010 78.4516 84.3510 85.3814 85.5769 267.0575 683.4949 683.6513 687.1176 689.1803 692.8190 693.6873 886.3114 887.3011 895.8144 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 0.752979 -0.404755 -0.379308 -0.363661 -0.764530 0.548663 0.518326 0.469815 0.475533 0.463747 -0.853627 0.517945 -0.870048 0.501127 0.511571 0.471691 -0.829752 0.471433 -0.835585 0.478921 -0.831128 0.461341 0.489302 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 4.2470 9.4048 9.3793 9.3637 8.7645 0.4513 0.4817 0.5302 0.5245 0.5363 8.8536 0.4821 8.8700 0.4989 0.4884 0.5283 8.8298 0.5286 8.8356 0.5211 8.8311 0.5387 0.5107 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 0.7530 -0.4048 -0.3793 -0.3637 -0.7645 0.5487 0.5183 0.4698 0.4755 0.4637 -0.8536 0.5179 -0.8700 0.5011 0.5116 0.4717 -0.8298 0.4714 -0.8356 0.4789 -0.8311 0.4613 0.4893 3.5811 1.0109 1.0287 1.0502 1.8750 0.7037 0.7539 0.7640 0.7651 0.7684 1.7614 0.7555 1.7084 0.7739 0.7621 0.7637 1.7430 0.7627 1.7388 0.7685 1.7229 0.7706 0.7462 3.5811 1.0109 1.0287 1.0502 1.8750 0.7037 0.7539 0.7640 0.7651 0.7684 1.7614 0.7555 1.7084 0.7739 0.7621 0.7637 1.7430 0.7627 1.7388 0.7685 1.7229 0.7706 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 0.8376 0.9497 0.9991 0.7194 0.1280 0.3844 0.7329 0.3087 0.6212 0.7618 0.7451 0.7671 0.5313 0.5362 0.2206 0.5942 0.7585 0.1753 0.2235 0.7594 0.7274 0.7690 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 -0.007504051 -781.983681439450 -2.85770 1.80078 -1.05692 0.29718 -0.09955 0.19763 4.28244 -3.19181 1.09063 1.53154 3.89287 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:-.1211,-.0307,-.3911;.8318,-.5266,-1.3144;-.0791,-.7481,.7893;.1021,1.3101,-.1791;-1.4872,-.234,-.9895;-2.2405,-.9478,-.5444;2.3905,.0228,-1.0396;3.3564,-1.3321,2.0243;1.8499,3.0944,-.2892;-5.9611,-.9019,1.0707;3.1597,.3999,-.5458;3.045,1.4276,-.517;-3.106,-1.7329,-.0719;-3.8482,-1.3107,.4472;3.1061,.007,.4079;-2.7241,-2.4343,.4658;2.7609,2.8736,-.5091;3.3348,3.5068,-.069;2.8578,-.5546,1.756;1.9228,-.7522,1.8897;-5.0513,-.7045,1.3054;-5.0445,.1794,1.6799;-1.5449,-.1654,-1.9492; 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 656.2301622712 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 1.859e-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 0.021 sec Total time needed 0.027 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:-.1211,-.0307,-.3911;.8318,-.5266,-1.3144;-.0791,-.7481,.7893;.1021,1.3101,-.1791;-1.4872,-.234,-.9895;-2.2405,-.9478,-.5444;2.3905,.0228,-1.0396;3.3564,-1.3321,2.0243;1.8499,3.0944,-.2892;-5.9611,-.9019,1.0707;3.1597,.3999,-.5458;3.045,1.4276,-.517;-3.106,-1.7329,-.0719;-3.8482,-1.3107,.4472;3.1061,.007,.4079;-2.7241,-2.4343,.4658;2.7609,2.8736,-.5091;3.3348,3.5068,-.069;2.8578,-.5546,1.756;1.9228,-.7522,1.8897;-5.0513,-.7045,1.3054;-5.0445,.1794,1.6799;-1.5449,-.1654,-1.9492; -782.04780719 656.23016227 -1438.27796946 -2378.17243199 939.89446253 -1559.37821824 777.33041105 2.00606871 46.000040207389 46.000040207389 92.000080414778 -49.269569293602 -4.186756400629 -53.456325694231 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 -685.5613 -685.2426 -685.0105 -535.9259 -535.1284 -535.0236 -534.9700 -534.9589 -534.5690 -195.9663 -39.3482 -38.1283 -37.8757 -36.4003 -35.5660 -35.0067 -34.8328 -34.7767 -34.3961 -21.8760 -21.7839 -21.5986 -21.3332 -20.9375 -20.7971 -20.7864 -20.4258 -19.7372 -18.9398 -18.7324 -17.8617 -17.4341 -16.7548 -16.6059 -16.4703 -16.2793 -16.1390 -15.7777 -15.7123 -15.5296 -15.0636 -14.8728 -14.7843 -14.7311 -14.6450 -14.3545 -0.8547 -0.5642 -0.2217 0.1497 0.7529 1.6981 1.8960 1.9888 2.0539 4.0710 4.1304 4.4570 4.7313 5.3537 5.6587 5.9726 7.1408 8.0637 9.1160 10.2658 11.4134 16.6717 17.6771 17.9642 18.9320 19.0402 19.2244 19.8241 20.2793 20.7726 21.0599 21.8656 21.9853 22.1031 22.5577 22.7990 22.9231 23.1964 23.5563 24.5775 24.9040 25.9601 26.5830 26.7977 27.3144 27.4639 27.7689 28.0488 28.3990 28.6534 28.9239 29.1233 29.4417 29.8330 30.2997 30.6289 31.0240 31.3312 31.6434 32.1113 32.4185 32.9361 33.5519 34.0395 34.5035 35.8653 36.4326 36.7020 38.1937 41.5135 41.8760 41.9715 42.4107 43.1448 43.6008 43.6465 43.7722 43.8789 43.9325 44.0165 44.2850 44.4101 44.5988 44.7577 45.2174 45.3964 45.6880 45.7322 45.8597 46.2380 46.7393 47.2399 47.7739 48.3159 48.9035 49.0815 49.6253 52.6569 56.6180 59.8753 61.2361 61.4243 61.4916 63.1599 64.3334 64.7753 66.4127 67.2193 68.3691 68.4936 68.6611 70.0006 72.5247 73.4151 74.6142 77.6117 78.4563 84.3532 85.3834 85.5763 267.0643 683.4960 683.6595 687.1184 689.1832 692.8255 693.6899 886.3157 887.3016 895.8155 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 0.752992 -0.404679 -0.379367 -0.363808 -0.764373 0.548693 0.518352 0.469837 0.475520 0.463708 -0.853747 0.517884 -0.870156 0.501146 0.511596 0.471669 -0.829631 0.471401 -0.835501 0.478925 -0.831131 0.461357 0.489313 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 4.2470 9.4047 9.3794 9.3638 8.7644 0.4513 0.4816 0.5302 0.5245 0.5363 8.8537 0.4821 8.8702 0.4989 0.4884 0.5283 8.8296 0.5286 8.8355 0.5211 8.8311 0.5386 0.5107 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 0.7530 -0.4047 -0.3794 -0.3638 -0.7644 0.5487 0.5184 0.4698 0.4755 0.4637 -0.8537 0.5179 -0.8702 0.5011 0.5116 0.4717 -0.8296 0.4714 -0.8355 0.4789 -0.8311 0.4614 0.4893 3.5810 1.0110 1.0285 1.0500 1.8751 0.7037 0.7538 0.7640 0.7651 0.7684 1.7612 0.7555 1.7083 0.7738 0.7621 0.7637 1.7431 0.7627 1.7389 0.7685 1.7230 0.7705 0.7462 3.5810 1.0110 1.0285 1.0500 1.8751 0.7037 0.7538 0.7640 0.7651 0.7684 1.7612 0.7555 1.7083 0.7738 0.7621 0.7637 1.7431 0.7627 1.7389 0.7685 1.7230 0.7705 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 0.8376 0.9497 0.9990 0.7196 0.1281 0.3844 0.7329 0.3086 0.6211 0.7617 0.7452 0.7671 0.5313 0.5361 0.2206 0.5942 0.7585 0.1752 0.2235 0.7594 0.7275 0.7691 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 -0.007502103 -781.983685832521 -2.86070 1.80179 -1.05892 0.28644 -0.08697 0.19947 4.26281 -3.17186 1.09096 1.53339 3.89756 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:-.1211,-.0307,-.3911;.8318,-.5266,-1.3144;-.0791,-.7481,.7893;.1021,1.3101,-.1791;-1.4872,-.234,-.9895;-2.2405,-.9478,-.5444;2.3905,.0228,-1.0396;3.3564,-1.3321,2.0243;1.8499,3.0944,-.2892;-5.9611,-.9019,1.0707;3.1597,.3999,-.5458;3.045,1.4276,-.517;-3.106,-1.7329,-.0719;-3.8482,-1.3107,.4472;3.1061,.007,.4079;-2.7241,-2.4343,.4658;2.7609,2.8736,-.5091;3.3348,3.5068,-.069;2.8578,-.5546,1.756;1.9228,-.7522,1.8897;-5.0513,-.7045,1.3054;-5.0445,.1794,1.6799;-1.5449,-.1654,-1.9492; 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 656.2301622712 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 1.859e-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 0.050 sec Total time needed 0.067 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:-.1211,-.0307,-.3911;.8318,-.5266,-1.3144;-.0791,-.7481,.7893;.1021,1.3101,-.1791;-1.4872,-.234,-.9895;-2.2405,-.9478,-.5444;2.3905,.0228,-1.0396;3.3564,-1.3321,2.0243;1.8499,3.0944,-.2892;-5.9611,-.9019,1.0707;3.1597,.3999,-.5458;3.045,1.4276,-.517;-3.106,-1.7329,-.0719;-3.8482,-1.3107,.4472;3.1061,.007,.4079;-2.7241,-2.4343,.4658;2.7609,2.8736,-.5091;3.3348,3.5068,-.069;2.8578,-.5546,1.756;1.9228,-.7522,1.8897;-5.0513,-.7045,1.3054;-5.0445,.1794,1.6799;-1.5449,-.1654,-1.9492; -782.04781644 656.23016227 -1438.27797872 -2378.17297378 939.89499507 -1559.37878296 777.33096652 2.00606801 46.000040208008 46.000040208008 92.000080416016 -49.269586145407 -4.186757138489 -53.456343283896 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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