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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1554,-.7602,-.3489;-.656,-.8623,-1.6736;-2.3349,-1.5254,-.294;-.2063,-1.302,.5322;-1.3854,.6168,.0443;-2.0452,1.0484,-.5108;2.2337,-1.5123,-.3232;1.4996,1.9268,.4809;-2.3693,.6474,1.7617;1.7551,.8321,-2.3056;1.4796,1.4568,-1.6;2.5033,.8451,1.5765;1.7634,.4202,2.035;.9713,.2888,-2.4409;2.7349,.2081,.8649;.8964,2.344,-.1656;.0745,1.8328,-.0704;2.949,-.8941,-.5141;2.5762,-.3,-1.2012;-2.9163,.5162,2.5495;-3.1881,-.4026,2.4774; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 648.8896616574 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.206e-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 0.014 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1554,-.7602,-.3489;-.656,-.8623,-1.6736;-2.3349,-1.5254,-.294;-.2063,-1.302,.5322;-1.3854,.6168,.0443;-2.0452,1.0484,-.5108;2.2337,-1.5123,-.3232;1.4996,1.9268,.4809;-2.3693,.6474,1.7617;1.7551,.8321,-2.3056;1.4796,1.4568,-1.6;2.5033,.8451,1.5765;1.7634,.4202,2.035;.9713,.2888,-2.4409;2.7349,.2081,.8649;.8964,2.344,-.1656;.0745,1.8328,-.0704;2.949,-.8941,-.5141;2.5762,-.3,-1.2012;-2.9163,.5162,2.5495;-3.1881,-.4026,2.4774; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1528 GEPOL Volume 1053.6099 GEPOL Surface-area 787.2671 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26917281 648.88966166 -1430.15883447 -2390.68541655 960.52658208 -0.11455046 -1557.79720872 776.52803591 2.00610556 45.999963317718 45.999963317718 91.999926635435 -49.191165423126 -4.178196271441 -53.369361694567 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2046 -681.1836 -681.0629 -530.0368 -529.9607 -529.9578 -529.8955 -529.7814 -529.6665 -191.5361 -35.1010 -33.8407 -33.7397 -30.2971 -29.8904 -29.8634 -29.7523 -29.5341 -29.3633 -16.8822 -15.8479 -15.7330 -15.6181 -15.5626 -15.4872 -15.4160 -14.7258 -14.5984 -13.0357 -12.5781 -12.4980 -12.3924 -12.2723 -12.2036 -12.1406 -12.0041 -11.5330 -11.4905 -11.0688 -10.7010 -9.9274 -9.8997 -9.8330 -9.7393 -9.7034 -9.6093 3.1148 4.1461 4.7510 5.0176 5.5665 6.6262 7.3776 7.4585 8.0524 8.2689 8.7982 9.1379 9.3199 9.4182 10.9702 12.9378 13.4241 13.8885 15.3789 22.4166 23.6286 23.8226 24.0789 24.1424 24.9965 25.3478 25.9610 26.1269 26.3569 26.8751 26.9729 27.4121 27.7095 28.1573 28.4891 28.6294 29.2033 29.4755 30.0595 30.4215 31.0619 31.2740 31.4415 31.8119 32.1547 32.7322 32.9888 33.1780 33.4298 33.5941 34.0247 34.4662 34.7255 35.2658 35.6077 36.2470 36.7549 37.4504 37.8988 38.2493 38.7655 39.8019 40.1627 40.9757 42.1199 45.4640 46.7517 46.8221 47.3744 47.9919 48.1441 48.2613 48.3405 48.5118 48.6238 48.8152 48.9816 49.0678 49.1621 49.1952 49.3657 49.4589 49.4736 49.6274 49.7108 49.9786 50.1607 50.2316 52.4395 52.6114 53.2616 54.0496 54.5732 54.9224 56.2991 57.0358 63.4060 65.9077 66.6941 67.2593 67.8059 68.2212 68.6272 69.0922 70.1209 71.8032 73.3900 73.6762 73.8843 74.5231 74.6138 74.9791 84.6184 87.2272 89.0666 89.3301 270.8303 687.5245 690.6563 693.2422 693.4231 694.8066 696.2248 890.5603 891.2231 898.8464 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.671912 -0.427199 -0.421127 -0.417583 -0.760606 0.471259 0.454858 0.444914 0.453307 -0.924581 0.449870 -0.914688 0.453789 0.453627 0.452937 -0.942702 0.457009 -0.914728 0.452780 -0.940270 0.447221 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3281 9.4272 9.4211 9.4176 8.7606 0.5287 0.5451 0.5551 0.5467 8.9246 0.5501 8.9147 0.5462 0.5464 0.5471 8.9427 0.5430 8.9147 0.5472 8.9403 0.5528 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6719 -0.4272 -0.4211 -0.4176 -0.7606 0.4713 0.4549 0.4449 0.4533 -0.9246 0.4499 -0.9147 0.4538 0.4536 0.4529 -0.9427 0.4570 -0.9147 0.4528 -0.9403 0.4472 3.7090 0.9720 0.9705 0.9757 1.8850 0.7565 0.7856 0.8291 0.8143 1.6175 0.8271 1.6206 0.7808 0.7996 0.8225 1.5989 0.8109 1.6253 0.8238 1.5346 0.7861 3.7090 0.9720 0.9705 0.9757 1.8850 0.7565 0.7856 0.8291 0.8143 1.6175 0.8271 1.6206 0.7808 0.7996 0.8225 1.5989 0.8109 1.6253 0.8238 1.5346 0.7861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8818 0.9349 0.9195 0.8867 0.7489 0.1089 0.7670 0.1429 0.6874 0.7176 0.6686 0.7450 0.1580 0.1593 0.7764 0.6687 0.1535 0.6988 0.6657 0.7875 0 1 0 2 0 3 0 4 4 5 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007771681 -781.207403268647 9.52846 -10.41679 -0.88834 9.50038 -10.11295 -0.61257 3.41013 -3.68133 -0.27119 1.11262 2.82806 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1536,-.7585,-.3474;-.6552,-.8682,-1.6709;-2.3313,-1.5257,-.2876;-.2015,-1.2926,.5348;-1.3835,.6209,.0371;-2.0465,1.0459,-.5171;2.2295,-1.5097,-.328;1.4918,1.9226,.4897;-2.3709,.6376,1.7459;1.7566,.8356,-2.3021;1.4751,1.4614,-1.5991;2.4996,.8443,1.5728;1.7722,.4198,2.0402;.9732,.2909,-2.4389;2.7291,.202,.8665;.8952,2.3412,-.1622;.0706,1.8324,-.072;2.9462,-.8944,-.514;2.5777,-.3036,-1.2065;-2.8966,.5166,2.5504;-3.1975,-.3938,2.4826; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 649.5526573661 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.198e-02 Time for diagonalization 0.014 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 0.027 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1536,-.7585,-.3474;-.6552,-.8682,-1.6709;-2.3313,-1.5257,-.2876;-.2015,-1.2926,.5348;-1.3835,.6209,.0371;-2.0465,1.0459,-.5171;2.2295,-1.5097,-.328;1.4918,1.9226,.4897;-2.3709,.6376,1.7459;1.7566,.8356,-2.3021;1.4751,1.4614,-1.5991;2.4996,.8443,1.5728;1.7722,.4198,2.0402;.9732,.2909,-2.4389;2.7291,.202,.8665;.8952,2.3412,-.1622;.0706,1.8324,-.072;2.9462,-.8944,-.514;2.5777,-.3036,-1.2065;-2.8966,.5166,2.5504;-3.1975,-.3938,2.4826; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1526 GEPOL Volume 1052.7681 GEPOL Surface-area 786.0052 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.26949688 649.55265737 -1430.82215424 -2392.04053130 961.21837706 -0.11465320 -1557.81361263 776.54411576 2.00608514 45.999966709042 45.999966709042 91.999933418084 -49.193352415015 -4.178591188670 -53.371943603685 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.1998 -681.1825 -681.0687 -530.0241 -529.9605 -529.9469 -529.8943 -529.7697 -529.6703 -191.5320 -35.1062 -33.8415 -33.7431 -30.3077 -29.8979 -29.8776 -29.7521 -29.5412 -29.3637 -16.8867 -15.8431 -15.7344 -15.6428 -15.5619 -15.4885 -15.4128 -14.7277 -14.6012 -13.0454 -12.5901 -12.5020 -12.3959 -12.2766 -12.2018 -12.1447 -11.9997 -11.5314 -11.4897 -11.0684 -10.7055 -9.9342 -9.8990 -9.8346 -9.7317 -9.7051 -9.6065 3.1346 4.1545 4.7655 5.0362 5.5757 6.6515 7.3921 7.4814 8.0624 8.2694 8.8164 9.1492 9.3299 9.4370 10.9966 12.9375 13.4332 13.9005 15.3944 22.3806 23.6319 23.8261 24.0919 24.1489 25.0095 25.3409 25.9830 26.1242 26.3826 26.8675 26.9686 27.4129 27.7329 28.1678 28.5067 28.6559 29.1914 29.4883 30.0558 30.4450 31.0531 31.2995 31.4450 31.8115 32.1707 32.7465 32.9899 33.1705 33.4476 33.6247 34.0657 34.4793 34.7380 35.2627 35.6119 36.2627 36.7638 37.4557 37.8977 38.2235 38.7719 39.8296 40.1555 40.9726 42.0866 45.4636 46.7705 46.8367 47.3802 47.9895 48.1424 48.2517 48.3365 48.5127 48.6177 48.8130 48.9766 49.0765 49.1521 49.1928 49.3685 49.4498 49.4692 49.6461 49.7060 49.9890 50.1713 50.2477 52.4464 52.6445 53.2751 54.0250 54.5994 54.9304 56.3070 57.0676 63.4170 65.9087 66.7526 67.3255 67.8573 68.2836 68.6911 69.1621 70.2237 71.8155 73.4111 73.6179 73.8719 74.5637 74.7098 75.0775 84.6305 87.2436 89.0687 89.3763 270.8514 687.5513 690.6910 693.2575 693.4458 694.8440 696.2761 890.5835 891.2449 898.8779 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.671284 -0.426558 -0.420907 -0.417462 -0.760650 0.471418 0.454811 0.445100 0.453775 -0.924599 0.449878 -0.914346 0.453854 0.453513 0.452950 -0.943720 0.457354 -0.914599 0.452762 -0.940909 0.447049 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3287 9.4266 9.4209 9.4175 8.7606 0.5286 0.5452 0.5549 0.5462 8.9246 0.5501 8.9143 0.5461 0.5465 0.5471 8.9437 0.5426 8.9146 0.5472 8.9409 0.5530 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6713 -0.4266 -0.4209 -0.4175 -0.7606 0.4714 0.4548 0.4451 0.4538 -0.9246 0.4499 -0.9143 0.4539 0.4535 0.4529 -0.9437 0.4574 -0.9146 0.4528 -0.9409 0.4470 3.7100 0.9726 0.9709 0.9758 1.8852 0.7563 0.7856 0.8290 0.8141 1.6175 0.8271 1.6214 0.7806 0.7994 0.8226 1.5981 0.8106 1.6257 0.8238 1.5338 0.7862 3.7100 0.9726 0.9709 0.9758 1.8852 0.7563 0.7856 0.8290 0.8141 1.6175 0.8271 1.6214 0.7806 0.7994 0.8226 1.5981 0.8106 1.6257 0.8238 1.5338 0.7862 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8832 0.9353 0.9196 0.8850 0.7489 0.1096 0.7669 0.1437 0.6865 0.7160 0.6682 0.7454 0.1580 0.1599 0.7764 0.6686 0.1538 0.6979 0.6660 0.7877 0 1 0 2 0 3 0 4 4 5 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007782321 -781.207567333188 9.47790 -10.41498 -0.93707 9.48270 -10.10967 -0.62697 3.38131 -3.66308 -0.28176 1.16215 2.95395 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1504,-.7577,-.3471;-.6512,-.874,-1.6689;-2.3262,-1.5267,-.2837;-.1977,-1.2839,.5392;-1.3839,.6237,.0285;-2.0504,1.0415,-.5262;2.2204,-1.5064,-.3351;1.4862,1.9146,.4928;-2.3586,.6259,1.7337;1.7549,.84,-2.2996;1.4758,1.4621,-1.5915;2.496,.8435,1.5704;1.7797,.4161,2.0473;.9709,.2946,-2.4328;2.7228,.2012,.8637;.8896,2.3378,-.157;.0646,1.8278,-.0702;2.9422,-.8964,-.5152;2.579,-.3005,-1.2064;-2.8815,.5232,2.5432;-3.2016,-.3819,2.4891; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 650.2893367315 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.186e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1504,-.7577,-.3471;-.6512,-.874,-1.6689;-2.3262,-1.5267,-.2837;-.1977,-1.2839,.5392;-1.3839,.6237,.0285;-2.0504,1.0415,-.5262;2.2204,-1.5064,-.3351;1.4862,1.9146,.4928;-2.3586,.6259,1.7337;1.7549,.84,-2.2996;1.4758,1.4621,-1.5915;2.496,.8435,1.5704;1.7797,.4161,2.0473;.9709,.2946,-2.4328;2.7228,.2012,.8637;.8896,2.3378,-.157;.0646,1.8278,-.0702;2.9422,-.8964,-.5152;2.579,-.3005,-1.2064;-2.8815,.5232,2.5432;-3.2016,-.3819,2.4891; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1522 GEPOL Volume 1051.8280 GEPOL Surface-area 784.4547 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -781.26980881 650.28933673 -1431.55914554 -2393.51647742 961.95733188 -0.11471411 -1557.82227317 776.55246436 2.00607473 45.999959614339 45.999959614339 91.999919228679 -49.194418010970 -4.178903487393 -53.373321498363 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2043 -681.1858 -681.0730 -530.0269 -529.9606 -529.9518 -529.9012 -529.7604 -529.6640 -191.5337 -35.1138 -33.8469 -33.7502 -30.3140 -29.9029 -29.8841 -29.7496 -29.5422 -29.3590 -16.8928 -15.8510 -15.7338 -15.6556 -15.5554 -15.4924 -15.4098 -14.7326 -14.6070 -13.0569 -12.5987 -12.5072 -12.4030 -12.2795 -12.1995 -12.1478 -11.9941 -11.5347 -11.4915 -11.0722 -10.7091 -9.9358 -9.8987 -9.8324 -9.7359 -9.7011 -9.6052 3.1443 4.1644 4.7734 5.0492 5.5815 6.6647 7.3872 7.5075 8.0738 8.2698 8.8359 9.1726 9.3464 9.4498 11.0422 12.9347 13.4382 13.9122 15.4091 22.3747 23.6217 23.8208 24.0914 24.1592 25.0079 25.3441 25.9906 26.1245 26.3832 26.8685 26.9632 27.4256 27.7369 28.1711 28.5237 28.6768 29.1661 29.4853 30.0477 30.4750 31.0690 31.3220 31.4594 31.8211 32.1729 32.7514 32.9826 33.1704 33.4538 33.6452 34.0982 34.5240 34.7486 35.2632 35.6165 36.2809 36.7646 37.4575 37.8813 38.2175 38.7895 39.8534 40.1661 40.9692 42.1142 45.4859 46.7753 46.8330 47.3978 47.9815 48.1374 48.2422 48.3365 48.5210 48.6249 48.8110 48.9710 49.0826 49.1520 49.1942 49.3695 49.4479 49.4706 49.6555 49.7021 49.9904 50.1947 50.2500 52.4518 52.6660 53.2886 54.0285 54.6638 54.9250 56.3812 57.0831 63.4111 65.9373 66.7903 67.3481 67.8779 68.3403 68.7224 69.2106 70.3021 71.8232 73.4058 73.6708 73.9057 74.5863 74.7104 75.1105 84.6419 87.2769 89.0681 89.3950 270.8621 687.5631 690.7614 693.2858 693.4838 694.8885 696.3151 890.5990 891.2690 898.9253 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.671498 -0.425815 -0.420490 -0.417451 -0.761072 0.471708 0.454879 0.445244 0.454532 -0.924868 0.449665 -0.914370 0.454228 0.453378 0.453113 -0.944903 0.457762 -0.914543 0.452637 -0.941912 0.446780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3285 9.4258 9.4205 9.4175 8.7611 0.5283 0.5451 0.5548 0.5455 8.9249 0.5503 8.9144 0.5458 0.5466 0.5469 8.9449 0.5422 8.9145 0.5474 8.9419 0.5532 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6715 -0.4258 -0.4205 -0.4175 -0.7611 0.4717 0.4549 0.4452 0.4545 -0.9249 0.4497 -0.9144 0.4542 0.4534 0.4531 -0.9449 0.4578 -0.9145 0.4526 -0.9419 0.4468 3.7097 0.9736 0.9715 0.9760 1.8851 0.7562 0.7857 0.8289 0.8139 1.6172 0.8274 1.6217 0.7802 0.7996 0.8225 1.5972 0.8105 1.6260 0.8238 1.5326 0.7864 3.7097 0.9736 0.9715 0.9760 1.8851 0.7562 0.7857 0.8289 0.8139 1.6172 0.8274 1.6217 0.7802 0.7996 0.8225 1.5972 0.8105 1.6260 0.8238 1.5326 0.7864 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8842 0.9361 0.9193 0.8821 0.7487 0.1107 0.7667 0.1447 0.6855 0.7140 0.6676 0.7454 0.1580 0.1608 0.7761 0.6682 0.1540 0.6966 0.6662 0.7879 0 1 0 2 0 3 0 4 4 5 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007801934 -781.207622556278 9.43886 -10.39314 -0.95427 9.46432 -10.11630 -0.65198 3.37213 -3.64289 -0.27076 1.18703 3.01718 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1455,-.7592,-.3479;-.6427,-.8825,-1.667;-2.3191,-1.5304,-.2816;-.1943,-1.2759,.5458;-1.3853,.6244,.0169;-2.0564,1.0333,-.539;2.2068,-1.5025,-.3429;1.4743,1.9038,.5026;-2.3441,.6196,1.7128;1.7521,.8483,-2.2936;1.4703,1.4668,-1.5824;2.4922,.8434,1.5658;1.7917,.4114,2.0621;.9697,.3,-2.4256;2.7152,.1977,.8611;.8803,2.3311,-.148;.0545,1.8198,-.0681;2.9351,-.8984,-.5173;2.5779,-.2979,-1.2079;-2.8487,.5326,2.5371;-3.2032,-.3611,2.4919; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.3546443412 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.173e-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 0.009 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1455,-.7592,-.3479;-.6427,-.8825,-1.667;-2.3191,-1.5304,-.2816;-.1943,-1.2759,.5458;-1.3853,.6244,.0169;-2.0564,1.0333,-.539;2.2068,-1.5025,-.3429;1.4743,1.9038,.5026;-2.3441,.6196,1.7128;1.7521,.8483,-2.2936;1.4703,1.4668,-1.5824;2.4922,.8434,1.5658;1.7917,.4114,2.0621;.9697,.3,-2.4256;2.7152,.1977,.8611;.8803,2.3311,-.148;.0545,1.8198,-.0681;2.9351,-.8984,-.5173;2.5779,-.2979,-1.2079;-2.8487,.5326,2.5371;-3.2032,-.3611,2.4919; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1523 GEPOL Volume 1050.9297 GEPOL Surface-area 782.6814 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27023338 651.35464434 -1432.62487772 -2395.68041060 963.05553287 -0.11494169 -1557.82303435 776.55280097 2.00607484 45.999953793380 45.999953793380 91.999907586761 -49.194434938454 -4.179272737504 -53.373707675957 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2137 -681.1914 -681.0782 -530.0306 -529.9645 -529.9553 -529.9145 -529.7423 -529.6595 -191.5399 -35.1228 -33.8543 -33.7601 -30.3155 -29.9014 -29.8854 -29.7424 -29.5340 -29.3447 -16.9000 -15.8517 -15.7346 -15.6579 -15.5489 -15.4906 -15.4018 -14.7392 -14.6140 -13.0720 -12.6071 -12.5139 -12.4103 -12.2824 -12.1953 -12.1469 -11.9863 -11.5404 -11.4937 -11.0786 -10.7117 -9.9383 -9.8962 -9.8284 -9.7344 -9.6944 -9.5982 3.1561 4.1727 4.7744 5.0590 5.5860 6.6740 7.3857 7.5431 8.0885 8.2755 8.8552 9.1999 9.3614 9.4766 11.0708 12.9284 13.4352 13.9246 15.4150 22.3536 23.6090 23.8156 24.0913 24.1761 25.0002 25.3357 25.9806 26.1201 26.3873 26.8617 26.9542 27.4278 27.7318 28.1762 28.5465 28.7063 29.1550 29.4954 30.0413 30.5140 31.0842 31.3508 31.4786 31.8306 32.1847 32.7581 32.9799 33.1754 33.4702 33.6644 34.1282 34.5852 34.7456 35.2581 35.6187 36.2834 36.7638 37.4499 37.8552 38.2063 38.8101 39.8851 40.1692 40.9665 42.1253 45.5107 46.7693 46.8187 47.4098 47.9777 48.1345 48.2357 48.3472 48.5301 48.6335 48.8126 48.9753 49.0947 49.1505 49.1999 49.3650 49.4417 49.4696 49.6583 49.7023 49.9987 50.2165 50.2614 52.4823 52.6906 53.3042 54.0236 54.6989 54.9175 56.4554 57.1004 63.3853 65.9632 66.8410 67.3735 67.8766 68.4045 68.7457 69.2509 70.4067 71.8284 73.4051 73.6704 73.9226 74.6123 74.7192 75.2172 84.6490 87.3165 89.0655 89.3942 270.8656 687.5772 690.8231 693.3253 693.5235 694.9514 696.3916 890.6065 891.2949 898.9749 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.672088 -0.425065 -0.419894 -0.417521 -0.761616 0.472151 0.454957 0.445474 0.455419 -0.925267 0.449474 -0.914298 0.454708 0.453193 0.453394 -0.946629 0.458334 -0.914513 0.452524 -0.943311 0.446399 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3279 9.4251 9.4199 9.4175 8.7616 0.5278 0.5450 0.5545 0.5446 8.9253 0.5505 8.9143 0.5453 0.5468 0.5466 8.9466 0.5417 8.9145 0.5475 8.9433 0.5536 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6721 -0.4251 -0.4199 -0.4175 -0.7616 0.4722 0.4550 0.4455 0.4554 -0.9253 0.4495 -0.9143 0.4547 0.4532 0.4534 -0.9466 0.4583 -0.9145 0.4525 -0.9433 0.4464 3.7091 0.9747 0.9723 0.9760 1.8852 0.7559 0.7858 0.8288 0.8136 1.6167 0.8278 1.6223 0.7797 0.7998 0.8223 1.5958 0.8102 1.6264 0.8239 1.5311 0.7867 3.7091 0.9747 0.9723 0.9760 1.8852 0.7559 0.7858 0.8288 0.8136 1.6167 0.8278 1.6223 0.7797 0.7998 0.8223 1.5958 0.8102 1.6264 0.8239 1.5311 0.7867 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8851 0.9371 0.9189 0.8782 0.7485 0.1010 0.1123 0.7663 0.1462 0.6838 0.7111 0.6667 0.7454 0.1581 0.1621 0.7759 0.6674 0.1544 0.6947 0.6663 0.7883 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007828395 -781.207661685574 9.36741 -10.36649 -0.99908 9.46337 -10.13957 -0.67620 3.36116 -3.62909 -0.26793 1.23579 3.14114 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.143,-.7633,-.349;-.6348,-.8889,-1.6655;-2.3151,-1.5362,-.2841;-.1946,-1.2751,.5507;-1.3878,.6214,.01;-2.0607,1.0256,-.5478;2.1962,-1.5,-.3466;1.4657,1.8961,.5098;-2.3254,.6238,1.7033;1.7488,.8562,-2.2888;1.4647,1.4711,-1.575;2.4905,.8434,1.5637;1.8003,.4081,2.0732;.9682,.3057,-2.4217;2.7109,.1955,.8598;.8715,2.3256,-.1399;.0462,1.8122,-.0645;2.9281,-.8992,-.5192;2.5738,-.2955,-1.2084;-2.831,.5436,2.5265;-3.1915,-.3456,2.4881; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.0594512962 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.166e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.143,-.7633,-.349;-.6348,-.8889,-1.6655;-2.3151,-1.5362,-.2841;-.1946,-1.2751,.5507;-1.3878,.6214,.01;-2.0607,1.0256,-.5478;2.1962,-1.5,-.3466;1.4657,1.8961,.5098;-2.3254,.6238,1.7033;1.7488,.8562,-2.2888;1.4647,1.4711,-1.575;2.4905,.8434,1.5637;1.8003,.4081,2.0732;.9682,.3057,-2.4217;2.7109,.1955,.8598;.8715,2.3256,-.1399;.0462,1.8122,-.0645;2.9281,-.8992,-.5192;2.5738,-.2955,-1.2084;-2.831,.5436,2.5265;-3.1915,-.3456,2.4881; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 1050.1960 GEPOL Surface-area 781.4459 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27048688 652.05945130 -1433.32993818 -2397.09888401 963.76894584 -0.11493721 -1557.82662745 776.55614057 2.00607084 45.999950158382 45.999950158382 91.999900316763 -49.195043038418 -4.179562411919 -53.374605450337 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2212 -681.1957 -681.0822 -530.0323 -529.9726 -529.9454 -529.9324 -529.7238 -529.6354 -191.5476 -35.1278 -33.8589 -33.7667 -30.3128 -29.8973 -29.8863 -29.7484 -29.5364 -29.3340 -16.9052 -15.8509 -15.7368 -15.6548 -15.5465 -15.5084 -15.4051 -14.7448 -14.6187 -13.0809 -12.6103 -12.5176 -12.4124 -12.2836 -12.1913 -12.1439 -11.9817 -11.5440 -11.4953 -11.0834 -10.7133 -9.9385 -9.8930 -9.8240 -9.7376 -9.6888 -9.5914 3.1627 4.1874 4.7747 5.0692 5.5917 6.6770 7.3872 7.5650 8.1250 8.2817 8.8643 9.2204 9.3679 9.4970 11.0758 12.9240 13.4274 13.9285 15.4107 22.3441 23.6022 23.8139 24.0969 24.1985 24.9901 25.3294 25.9687 26.1183 26.3684 26.8743 26.9602 27.4310 27.7248 28.1771 28.5642 28.7233 29.1660 29.5053 30.0414 30.5419 31.0987 31.3690 31.4941 31.8448 32.1939 32.7685 32.9831 33.1786 33.4803 33.6684 34.1302 34.6414 34.7306 35.2608 35.6205 36.2819 36.7559 37.4437 37.8537 38.2259 38.8277 39.8898 40.1699 40.9697 42.1258 45.5267 46.7567 46.8107 47.4194 47.9739 48.1353 48.2337 48.3580 48.5361 48.6384 48.8153 48.9812 49.1015 49.1542 49.1923 49.3635 49.4377 49.4697 49.6548 49.7014 49.9972 50.2235 50.2680 52.4965 52.6940 53.3136 54.0254 54.7110 54.9146 56.5096 57.1059 63.3601 65.9876 66.8700 67.3954 67.8571 68.4859 68.7578 69.2636 70.4691 71.8301 73.4196 73.6664 74.0504 74.6259 74.7251 75.2870 84.6507 87.3365 89.0612 89.3796 270.8589 687.5868 690.8947 693.3543 693.5456 694.9876 696.4468 890.6063 891.3032 898.9997 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.672750 -0.424837 -0.419392 -0.417600 -0.762252 0.472537 0.455031 0.445551 0.455953 -0.925434 0.449320 -0.914212 0.454977 0.453041 0.453553 -0.947462 0.458593 -0.914487 0.452389 -0.944161 0.446143 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3273 9.4248 9.4194 9.4176 8.7623 0.5275 0.5450 0.5544 0.5440 8.9254 0.5507 8.9142 0.5450 0.5470 0.5464 8.9475 0.5414 8.9145 0.5476 8.9442 0.5539 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6727 -0.4248 -0.4194 -0.4176 -0.7623 0.4725 0.4550 0.4456 0.4560 -0.9254 0.4493 -0.9142 0.4550 0.4530 0.4536 -0.9475 0.4586 -0.9145 0.4524 -0.9442 0.4461 3.7082 0.9751 0.9730 0.9760 1.8851 0.7557 0.7859 0.8289 0.8136 1.6165 0.8281 1.6227 0.7794 0.7999 0.8221 1.5951 0.8101 1.6265 0.8240 1.5302 0.7868 3.7082 0.9751 0.9730 0.9760 1.8851 0.7557 0.7859 0.8289 0.8136 1.6165 0.8281 1.6227 0.7794 0.7999 0.8221 1.5951 0.8101 1.6265 0.8240 1.5302 0.7868 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8853 0.9380 0.9186 0.8757 0.7482 0.1025 0.1132 0.7660 0.1470 0.6829 0.7096 0.6661 0.7454 0.1583 0.1630 0.7757 0.6669 0.1546 0.6936 0.6663 0.7884 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007847302 -781.207685357203 9.34064 -10.34188 -1.00124 9.48693 -10.17747 -0.69054 3.36630 -3.62306 -0.25676 1.24308 3.15966 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1422,-.7741,-.352;-.6274,-.897,-1.6666;-2.3142,-1.5474,-.2923;-.1978,-1.2862,.5518;-1.3902,.6108,.0061;-2.0619,1.0151,-.5536;2.1881,-1.4984,-.345;1.4599,1.89,.5162;-2.3097,.6441,1.6919;1.7431,.8656,-2.2847;1.4592,1.4764,-1.5673;2.4917,.8413,1.5699;1.7974,.4068,2.0742;.9638,.3148,-2.4211;2.7113,.1981,.8608;.8617,2.3195,-.1302;.0384,1.8031,-.0559;2.9195,-.8968,-.5195;2.5634,-.2913,-1.206;-2.798,.5555,2.5243;-3.175,-.3252,2.4737; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 652.4922880036 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.169e-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 0.014 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1422,-.7741,-.352;-.6274,-.897,-1.6666;-2.3142,-1.5474,-.2923;-.1978,-1.2862,.5518;-1.3902,.6108,.0061;-2.0619,1.0151,-.5536;2.1881,-1.4984,-.345;1.4599,1.89,.5162;-2.3097,.6441,1.6919;1.7431,.8656,-2.2847;1.4592,1.4764,-1.5673;2.4917,.8413,1.5699;1.7974,.4068,2.0742;.9638,.3148,-2.4211;2.7113,.1981,.8608;.8617,2.3195,-.1302;.0384,1.8031,-.0559;2.9195,-.8968,-.5195;2.5634,-.2913,-1.206;-2.798,.5555,2.5243;-3.175,-.3252,2.4737; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1521 GEPOL Volume 1049.6141 GEPOL Surface-area 780.9917 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27061819 652.49228800 -1433.76290620 -2397.95237012 964.18946392 -0.11503908 -1557.82638061 776.55576241 2.00607150 45.999950165942 45.999950165942 91.999900331883 -49.195190643618 -4.179706762349 -53.374897405967 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2232 -681.2006 -681.0862 -530.0339 -529.9750 -529.9418 -529.9372 -529.7257 -529.6151 -191.5555 -35.1300 -33.8619 -33.7710 -30.3120 -29.8990 -29.8873 -29.7492 -29.5310 -29.3318 -16.9100 -15.8562 -15.7404 -15.6577 -15.5507 -15.5072 -15.4079 -14.7484 -14.6216 -13.0818 -12.6097 -12.5176 -12.4117 -12.2853 -12.1893 -12.1449 -11.9853 -11.5474 -11.4990 -11.0879 -10.7101 -9.9367 -9.8937 -9.8230 -9.7347 -9.6818 -9.5908 3.1626 4.1964 4.7785 5.0782 5.5935 6.6818 7.3913 7.5732 8.1638 8.2868 8.8659 9.2224 9.3635 9.5005 11.0278 12.9254 13.4133 13.9284 15.3901 22.3544 23.6090 23.8114 24.0879 24.2035 24.9839 25.3283 25.9602 26.1148 26.3596 26.8813 26.9689 27.4380 27.7164 28.1765 28.5906 28.7265 29.2076 29.5176 30.0524 30.5587 31.1148 31.3801 31.5012 31.8571 32.1846 32.7815 32.9926 33.1799 33.4785 33.6604 34.1159 34.6473 34.7215 35.2651 35.6277 36.3107 36.7456 37.4469 37.8722 38.2529 38.8598 39.8879 40.1703 40.9793 42.1164 45.5286 46.7374 46.8053 47.4242 47.9876 48.1378 48.2388 48.3574 48.5345 48.6390 48.8144 48.9765 49.1004 49.1629 49.1991 49.3746 49.4342 49.4733 49.6393 49.6940 50.0034 50.2014 50.2641 52.5215 52.6789 53.2922 54.0326 54.6657 54.9088 56.4920 57.1005 63.3385 65.9919 66.8878 67.4277 67.8242 68.5184 68.7702 69.2648 70.4595 71.8251 73.4363 73.7031 74.1334 74.6405 74.7280 75.2907 84.6587 87.3390 89.0574 89.3475 270.8486 687.5882 690.9061 693.3769 693.5468 695.0245 696.4544 890.5958 891.2890 898.9900 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.673445 -0.425127 -0.419052 -0.417477 -0.762055 0.472818 0.455120 0.445400 0.455946 -0.925700 0.449471 -0.914333 0.455002 0.453019 0.453616 -0.947670 0.458862 -0.914636 0.452331 -0.944909 0.445929 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3266 9.4251 9.4191 9.4175 8.7621 0.5272 0.5449 0.5546 0.5441 8.9257 0.5505 8.9143 0.5450 0.5470 0.5464 8.9477 0.5411 8.9146 0.5477 8.9449 0.5541 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6734 -0.4251 -0.4191 -0.4175 -0.7621 0.4728 0.4551 0.4454 0.4559 -0.9257 0.4495 -0.9143 0.4550 0.4530 0.4536 -0.9477 0.4589 -0.9146 0.4523 -0.9449 0.4459 3.7071 0.9746 0.9735 0.9762 1.8862 0.7554 0.7860 0.8290 0.8140 1.6162 0.8280 1.6226 0.7794 0.7999 0.8221 1.5950 0.8100 1.6263 0.8242 1.5296 0.7870 3.7071 0.9746 0.9735 0.9762 1.8862 0.7554 0.7860 0.8290 0.8140 1.6162 0.8280 1.6226 0.7794 0.7999 0.8221 1.5950 0.8100 1.6263 0.8242 1.5296 0.7870 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8848 0.9386 0.9185 0.8743 0.7478 0.1045 0.1138 0.7657 0.1472 0.6828 0.7083 0.6655 0.7455 0.1585 0.1634 0.7756 0.6668 0.1546 0.6929 0.6661 0.7886 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007862288 -781.207707636662 9.31445 -10.34301 -1.02856 9.58043 -10.25018 -0.66975 3.37298 -3.65767 -0.28468 1.25997 3.20260 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1396,-.7967,-.3587;-.6103,-.9212,-1.6677;-2.3099,-1.5727,-.3069;-.203,-1.3024,.557;-1.396,.5902,-.0101;-2.0669,.9894,-.575;2.1649,-1.4911,-.3467;1.4412,1.8774,.5363;-2.2576,.6678,1.6637;1.7314,.89,-2.2737;1.4419,1.4898,-1.5485;2.4904,.8375,1.5764;1.8031,.4004,2.0894;.9565,.3363,-2.4208;2.7057,.1948,.8649;.8388,2.3076,-.1059;.02,1.7821,-.0413;2.8998,-.893,-.5216;2.5452,-.2796,-1.202;-2.7202,.5886,2.5136;-3.1533,-.2702,2.4534; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 653.6435320876 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.165e-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 0.015 sec Total time needed 0.021 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1396,-.7967,-.3587;-.6103,-.9212,-1.6677;-2.3099,-1.5727,-.3069;-.203,-1.3024,.557;-1.396,.5902,-.0101;-2.0669,.9894,-.575;2.1649,-1.4911,-.3467;1.4412,1.8774,.5363;-2.2576,.6678,1.6637;1.7314,.89,-2.2737;1.4419,1.4898,-1.5485;2.4904,.8375,1.5764;1.8031,.4004,2.0894;.9565,.3363,-2.4208;2.7057,.1948,.8649;.8388,2.3076,-.1059;.02,1.7821,-.0413;2.8998,-.893,-.5216;2.5452,-.2796,-1.202;-2.7202,.5886,2.5136;-3.1533,-.2702,2.4534; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1516 GEPOL Volume 1048.2873 GEPOL Surface-area 779.2252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27095235 653.64353209 -1434.91448444 -2400.27022052 965.35573608 -0.11544025 -1557.81012152 776.53916917 2.00609342 45.999956744581 45.999956744581 91.999913489162 -49.193415390813 -4.179952132850 -53.373367523663 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2209 -681.2129 -681.0992 -530.0367 -529.9718 -529.9697 -529.9341 -529.7175 -529.5763 -191.5720 -35.1351 -33.8677 -33.7795 -30.3084 -29.9021 -29.8824 -29.7363 -29.4931 -29.3191 -16.9223 -15.8580 -15.7443 -15.6560 -15.5593 -15.4802 -15.3875 -14.7519 -14.6273 -13.0903 -12.6134 -12.5190 -12.4104 -12.2877 -12.1836 -12.1410 -11.9818 -11.5532 -11.5043 -11.0963 -10.7094 -9.9362 -9.8897 -9.8201 -9.7368 -9.6482 -9.5866 3.1663 4.2023 4.7709 5.0895 5.5902 6.6838 7.3813 7.6010 8.2108 8.3036 8.8783 9.2300 9.3675 9.5246 10.9790 12.9199 13.3897 13.9291 15.3623 22.3528 23.6037 23.7967 24.0604 24.2222 24.9654 25.3224 25.9359 26.1155 26.3320 26.8505 26.9747 27.4463 27.7065 28.1707 28.6381 28.7510 29.2580 29.5440 30.0678 30.6148 31.1316 31.4148 31.5198 31.8738 32.1871 32.8004 32.9909 33.1782 33.4801 33.6609 34.1083 34.6484 34.7448 35.2630 35.6336 36.3237 36.7245 37.4391 37.8798 38.3038 38.9201 39.8702 40.1653 41.0000 42.0587 45.5340 46.7057 46.7881 47.4465 47.9979 48.1417 48.2424 48.3644 48.5456 48.6470 48.8151 48.9749 49.1102 49.1697 49.2413 49.3746 49.4205 49.4881 49.6186 49.6809 50.0229 50.1794 50.2724 52.5515 52.6619 53.2546 54.0341 54.5888 54.9067 56.5415 57.1021 63.2813 66.0210 66.9160 67.4588 67.7688 68.5442 68.7734 69.2620 70.4977 71.8176 73.4087 73.7151 74.2584 74.6426 74.7457 75.3769 84.6617 87.3496 89.0414 89.3040 270.8240 687.5948 690.9681 693.4179 693.5815 695.0980 696.5130 890.5854 891.2761 899.0037 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.675450 -0.425402 -0.418207 -0.417538 -0.762761 0.473740 0.455396 0.445391 0.456684 -0.925846 0.449571 -0.914121 0.455091 0.452825 0.453696 -0.948639 0.459455 -0.914861 0.452064 -0.946677 0.444691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3245 9.4254 9.4182 9.4175 8.7628 0.5263 0.5446 0.5546 0.5433 8.9258 0.5504 8.9141 0.5449 0.5472 0.5463 8.9486 0.5405 8.9149 0.5479 8.9467 0.5553 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6755 -0.4254 -0.4182 -0.4175 -0.7628 0.4737 0.4554 0.4454 0.4567 -0.9258 0.4496 -0.9141 0.4551 0.4528 0.4537 -0.9486 0.4595 -0.9149 0.4521 -0.9467 0.4447 3.7043 0.9740 0.9749 0.9761 1.8872 0.7548 0.7862 0.8292 0.8141 1.6159 0.8281 1.6230 0.7792 0.7997 0.8220 1.5942 0.8096 1.6262 0.8245 1.5278 0.7880 3.7043 0.9740 0.9749 0.9761 1.8872 0.7548 0.7862 0.8292 0.8141 1.6159 0.8281 1.6230 0.7792 0.7997 0.8220 1.5942 0.8096 1.6262 0.8245 1.5278 0.7880 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8849 0.9404 0.9177 0.8695 0.7469 0.1092 0.1151 0.7648 0.1480 0.6820 0.7040 0.6643 0.7464 0.1586 0.1647 0.7757 0.6664 0.1548 0.6911 0.6661 0.7897 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007897908 -781.207708653101 9.24376 -10.33180 -1.08804 9.75893 -10.41590 -0.65697 3.39540 -3.71241 -0.31701 1.30994 3.32960 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1411,-.8035,-.3615;-.6113,-.9291,-1.6701;-2.3117,-1.5791,-.3099;-.2049,-1.3088,.5544;-1.3966,.5838,-.0139;-2.0656,.9838,-.58;2.1625,-1.489,-.3447;1.4388,1.8795,.5419;-2.2402,.6709,1.6647;1.7297,.8955,-2.2717;1.4357,1.4934,-1.547;2.4896,.835,1.5804;1.8001,.398,2.09;.9557,.3421,-2.4262;2.7047,.1925,.8691;.8368,2.3082,-.1009;.0197,1.7798,-.0395;2.8963,-.8906,-.5207;2.5414,-.2773,-1.201;-2.7161,.5998,2.507;-3.1415,-.2597,2.455; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 653.5713485828 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.164e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1411,-.8035,-.3615;-.6113,-.9291,-1.6701;-2.3117,-1.5791,-.3099;-.2049,-1.3088,.5544;-1.3966,.5838,-.0139;-2.0656,.9838,-.58;2.1625,-1.489,-.3447;1.4388,1.8795,.5419;-2.2402,.6709,1.6647;1.7297,.8955,-2.2717;1.4357,1.4934,-1.547;2.4896,.835,1.5804;1.8001,.398,2.09;.9557,.3421,-2.4262;2.7047,.1925,.8691;.8368,2.3082,-.1009;.0197,1.7798,-.0395;2.8963,-.8906,-.5207;2.5414,-.2773,-1.201;-2.7161,.5998,2.507;-3.1415,-.2597,2.455; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1514 GEPOL Volume 1048.0879 GEPOL Surface-area 779.2571 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27087558 653.57134858 -1434.84222416 -2400.11843523 965.27621106 -0.11528995 -1557.82792459 776.55704901 2.00607016 45.999963660357 45.999963660357 91.999927320713 -49.195405935688 -4.180039776114 -53.375445711802 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2172 -681.2118 -681.0982 -530.0355 -529.9744 -529.9583 -529.9398 -529.7242 -529.5949 -191.5699 -35.1341 -33.8669 -33.7769 -30.3111 -29.9073 -29.8855 -29.7480 -29.5098 -29.3262 -16.9213 -15.8555 -15.7458 -15.6589 -15.5679 -15.5045 -15.4047 -14.7526 -14.6272 -13.0874 -12.6138 -12.5181 -12.4065 -12.2888 -12.1850 -12.1437 -11.9855 -11.5520 -11.5049 -11.0947 -10.7067 -9.9386 -9.8917 -9.8237 -9.7370 -9.6611 -9.5880 3.1639 4.2136 4.7670 5.0989 5.5912 6.6783 7.3802 7.5989 8.2202 8.3161 8.8792 9.2253 9.3651 9.5184 10.9780 12.9247 13.3971 13.9258 15.3670 22.3489 23.6047 23.7992 24.0706 24.2383 24.9640 25.3207 25.9394 26.1200 26.3141 26.8611 26.9638 27.4429 27.7138 28.1674 28.6425 28.7475 29.2569 29.5470 30.0723 30.6104 31.1160 31.4099 31.5120 31.8780 32.1857 32.8039 32.9890 33.1751 33.4762 33.6550 34.1025 34.6420 34.7528 35.2661 35.6312 36.3129 36.7198 37.4374 37.8904 38.3471 38.9335 39.8513 40.1588 41.0054 42.0021 45.5332 46.7170 46.7895 47.4509 47.9926 48.1439 48.2407 48.3584 48.5459 48.6419 48.8126 48.9696 49.1120 49.1696 49.2192 49.3740 49.4224 49.4853 49.6189 49.6776 50.0120 50.1790 50.2644 52.5359 52.6414 53.2450 54.0261 54.5787 54.9177 56.5754 57.1049 63.2894 66.0402 66.9248 67.4664 67.7726 68.5847 68.7825 69.2598 70.4668 71.8197 73.4035 73.6918 74.3826 74.6562 74.7362 75.3790 84.6700 87.3463 89.0449 89.3116 270.8295 687.5892 690.9915 693.3949 693.5753 695.0867 696.5003 890.5922 891.2731 899.0074 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.675233 -0.425563 -0.418216 -0.417465 -0.762367 0.473628 0.455423 0.445388 0.457195 -0.925563 0.449705 -0.914325 0.455027 0.452861 0.453666 -0.948287 0.459355 -0.914934 0.452107 -0.947827 0.444960 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3248 9.4256 9.4182 9.4175 8.7624 0.5264 0.5446 0.5546 0.5428 8.9256 0.5503 8.9143 0.5450 0.5471 0.5463 8.9483 0.5406 8.9149 0.5479 8.9478 0.5550 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6752 -0.4256 -0.4182 -0.4175 -0.7624 0.4736 0.4554 0.4454 0.4572 -0.9256 0.4497 -0.9143 0.4550 0.4529 0.4537 -0.9483 0.4594 -0.9149 0.4521 -0.9478 0.4450 3.7045 0.9735 0.9749 0.9762 1.8878 0.7549 0.7862 0.8292 0.8140 1.6161 0.8279 1.6227 0.7792 0.7994 0.8220 1.5945 0.8097 1.6261 0.8245 1.5266 0.7877 3.7045 0.9735 0.9749 0.9762 1.8878 0.7549 0.7862 0.8292 0.8140 1.6161 0.8279 1.6227 0.7792 0.7994 0.8220 1.5945 0.8097 1.6261 0.8245 1.5266 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8855 0.9405 0.9176 0.8697 0.7470 0.1097 0.1149 0.7646 0.1475 0.6826 0.7033 0.6642 0.7470 0.1585 0.1646 0.7757 0.6666 0.1548 0.6914 0.6662 0.7894 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007896053 -781.207733151593 9.26532 -10.33477 -1.06945 9.81018 -10.46829 -0.65811 3.41927 -3.73475 -0.31548 1.29475 3.29098 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1412,-.8181,-.3681;-.6081,-.9475,-1.6745;-2.3114,-1.5941,-.3166;-.207,-1.319,.552;-1.3983,.5705,-.0261;-2.0656,.9683,-.5952;2.1505,-1.4825,-.3443;1.4305,1.8777,.5523;-2.2082,.6782,1.6527;1.7234,.9089,-2.2672;1.4274,1.5004,-1.5382;2.4853,.8311,1.5878;1.8001,.39,2.0996;.9506,.3557,-2.429;2.6978,.1904,.8746;.8271,2.3067,-.0885;.0133,1.7724,-.0328;2.886,-.8868,-.5196;2.5335,-.2703,-1.1981;-2.6751,.6196,2.5033;-3.1282,-.2262,2.4518; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 653.8689984955 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.161e-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 0.011 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1412,-.8181,-.3681;-.6081,-.9475,-1.6745;-2.3114,-1.5941,-.3166;-.207,-1.319,.552;-1.3983,.5705,-.0261;-2.0656,.9683,-.5952;2.1505,-1.4825,-.3443;1.4305,1.8777,.5523;-2.2082,.6782,1.6527;1.7234,.9089,-2.2672;1.4274,1.5004,-1.5382;2.4853,.8311,1.5878;1.8001,.39,2.0996;.9506,.3557,-2.429;2.6978,.1904,.8746;.8271,2.3067,-.0885;.0133,1.7724,-.0328;2.886,-.8868,-.5196;2.5335,-.2703,-1.1981;-2.6751,.6196,2.5033;-3.1282,-.2262,2.4518; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1510 GEPOL Volume 1047.5954 GEPOL Surface-area 778.7941 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27089142 653.86899850 -1435.13988992 -2400.71408215 965.57419223 -0.11547723 -1557.82600854 776.55511712 2.00607268 45.999970803343 45.999970803343 91.999941606686 -49.195267206132 -4.180077699969 -53.375344906101 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.2153 -681.2128 -681.0994 -530.0338 -529.9713 -529.9591 -529.9430 -529.7259 -529.5884 -191.5693 -35.1358 -33.8686 -33.7772 -30.3121 -29.9111 -29.8850 -29.7457 -29.4956 -29.3279 -16.9243 -15.8550 -15.7459 -15.6582 -15.5750 -15.4934 -15.3941 -14.7528 -14.6281 -13.0879 -12.6169 -12.5185 -12.4029 -12.2900 -12.1838 -12.1448 -11.9873 -11.5526 -11.5078 -11.0954 -10.7040 -9.9394 -9.8926 -9.8242 -9.7376 -9.6494 -9.5900 3.1618 4.2201 4.7586 5.1124 5.5905 6.6691 7.3703 7.6043 8.2262 8.3267 8.8849 9.2190 9.3669 9.5231 10.9622 12.9293 13.4047 13.9288 15.3705 22.3502 23.5947 23.7905 24.0561 24.2541 24.9584 25.3244 25.9382 26.1308 26.3050 26.8474 26.9654 27.4491 27.7203 28.1618 28.6575 28.7573 29.2737 29.5565 30.0787 30.6300 31.1065 31.4156 31.5175 31.8774 32.1842 32.8083 32.9784 33.1724 33.4711 33.6518 34.1009 34.6261 34.7678 35.2599 35.6274 36.3083 36.7119 37.4328 37.8975 38.3891 38.9724 39.8397 40.1599 41.0152 41.9489 45.5357 46.7185 46.7865 47.4708 47.9943 48.1438 48.2390 48.3544 48.5522 48.6427 48.8119 48.9655 49.1155 49.1731 49.2378 49.3736 49.4216 49.4873 49.6176 49.6719 50.0175 50.1766 50.2698 52.5402 52.6318 53.2101 54.0199 54.5396 54.9259 56.6198 57.1115 63.2857 66.0696 66.9426 67.4775 67.7739 68.6007 68.7805 69.2457 70.4495 71.8282 73.3841 73.6891 74.4224 74.6621 74.7192 75.3891 84.6794 87.3596 89.0480 89.3146 270.8382 687.5849 691.0154 693.3871 693.5958 695.0957 696.4968 890.5990 891.2724 899.0221 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.675314 -0.425494 -0.417991 -0.417440 -0.762252 0.473841 0.455575 0.445440 0.457477 -0.925232 0.449748 -0.914313 0.454897 0.452780 0.453610 -0.948031 0.459265 -0.914905 0.451940 -0.948871 0.444642 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3247 9.4255 9.4180 9.4174 8.7623 0.5262 0.5444 0.5546 0.5425 8.9252 0.5503 8.9143 0.5451 0.5472 0.5464 8.9480 0.5407 8.9149 0.5481 8.9489 0.5554 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6753 -0.4255 -0.4180 -0.4174 -0.7623 0.4738 0.4556 0.4454 0.4575 -0.9252 0.4497 -0.9143 0.4549 0.4528 0.4536 -0.9480 0.4593 -0.9149 0.4519 -0.9489 0.4446 3.7044 0.9732 0.9753 0.9761 1.8885 0.7547 0.7864 0.8292 0.8139 1.6162 0.8279 1.6225 0.7793 0.7990 0.8220 1.5948 0.8097 1.6262 0.8246 1.5256 0.7879 3.7044 0.9732 0.9753 0.9761 1.8885 0.7547 0.7864 0.8292 0.8139 1.6162 0.8279 1.6225 0.7793 0.7990 0.8220 1.5948 0.8097 1.6262 0.8246 1.5256 0.7879 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8866 0.9412 0.9171 0.8685 0.7469 0.1114 0.1147 0.7640 0.1471 0.6829 0.7015 0.6640 0.7480 0.1580 0.1648 0.7760 0.6667 0.1548 0.6915 0.6668 0.7898 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007905732 -781.207744810292 9.24929 -10.33972 -1.09043 9.92527 -10.57596 -0.65070 3.45392 -3.78598 -0.33206 1.31252 3.33615 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1412,-.8181,-.3681;-.6081,-.9475,-1.6745;-2.3114,-1.5941,-.3166;-.207,-1.319,.552;-1.3983,.5705,-.0261;-2.0656,.9683,-.5952;2.1505,-1.4825,-.3443;1.4305,1.8777,.5523;-2.2082,.6782,1.6527;1.7234,.9089,-2.2672;1.4274,1.5004,-1.5382;2.4853,.8311,1.5878;1.8001,.39,2.0996;.9506,.3557,-2.429;2.6978,.1904,.8746;.8271,2.3067,-.0885;.0133,1.7724,-.0328;2.886,-.8868,-.5196;2.5335,-.2703,-1.1981;-2.6751,.6196,2.5033;-3.1282,-.2262,2.4518; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 653.8689984955 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.161e-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 0.012 sec Total time needed 0.019 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1412,-.8181,-.3681;-.6081,-.9475,-1.6745;-2.3114,-1.5941,-.3166;-.207,-1.319,.552;-1.3983,.5705,-.0261;-2.0656,.9683,-.5952;2.1505,-1.4825,-.3443;1.4305,1.8777,.5523;-2.2082,.6782,1.6527;1.7234,.9089,-2.2672;1.4274,1.5004,-1.5382;2.4853,.8311,1.5878;1.8001,.39,2.0996;.9506,.3557,-2.429;2.6978,.1904,.8746;.8271,2.3067,-.0885;.0133,1.7724,-.0328;2.886,-.8868,-.5196;2.5335,-.2703,-1.1981;-2.6751,.6196,2.5033;-3.1282,-.2262,2.4518; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1510 GEPOL Volume 1047.5954 GEPOL Surface-area 778.7941 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27086044 653.86899850 -1435.13985893 -2400.71267524 965.57281631 -0.11547452 -1557.82391879 776.55305836 2.00607531 45.999970801064 45.999970801064 91.999941602128 -49.195209186000 -4.180074986351 -53.375284172351 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.2157 -681.2118 -681.0991 -530.0372 -529.9708 -529.9701 -529.9390 -529.7259 -529.5626 -191.5701 -35.1359 -33.8689 -33.7768 -30.3121 -29.9119 -29.8844 -29.7445 -29.4915 -29.3278 -16.9259 -15.8552 -15.7461 -15.6584 -15.5750 -15.4904 -15.3914 -14.7525 -14.6285 -13.0886 -12.6173 -12.5184 -12.4027 -12.2894 -12.1838 -12.1438 -11.9834 -11.5527 -11.5069 -11.0952 -10.7057 -9.9402 -9.8918 -9.8245 -9.7387 -9.6409 -9.5902 3.1617 4.2207 4.7588 5.1128 5.5904 6.6692 7.3701 7.6046 8.2267 8.3274 8.8850 9.2192 9.3668 9.5230 10.9617 12.9281 13.4041 13.9284 15.3698 22.3502 23.5947 23.7910 24.0569 24.2549 24.9583 25.3245 25.9387 26.1309 26.3061 26.8529 26.9708 27.4503 27.7203 28.1618 28.6576 28.7578 29.2746 29.5574 30.0776 30.6296 31.1068 31.4157 31.5174 31.8772 32.1839 32.8087 32.9794 33.1722 33.4709 33.6519 34.1017 34.6273 34.7686 35.2603 35.6275 36.3078 36.7118 37.4326 37.8974 38.3891 38.9718 39.8386 40.1597 41.0146 41.9493 45.5352 46.7186 46.7861 47.4710 47.9950 48.1443 48.2389 48.3540 48.5535 48.6440 48.8115 48.9660 49.1159 49.1735 49.2432 49.3739 49.4216 49.4874 49.6176 49.6720 50.0221 50.1768 50.2708 52.5402 52.6317 53.2106 54.0199 54.5408 54.9259 56.6200 57.1111 63.2838 66.0688 66.9430 67.4779 67.7722 68.6030 68.7823 69.2456 70.4493 71.8271 73.3835 73.6890 74.4267 74.6625 74.7191 75.3888 84.6773 87.3594 89.0473 89.3145 270.8374 687.5850 691.0320 693.3886 693.5952 695.0911 696.4973 890.5989 891.2732 899.0222 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.675350 -0.425461 -0.417978 -0.417446 -0.762447 0.473911 0.455600 0.445442 0.457353 -0.925175 0.449728 -0.914296 0.454887 0.452755 0.453612 -0.948027 0.459275 -0.914954 0.451950 -0.948591 0.444511 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3247 9.4255 9.4180 9.4174 8.7624 0.5261 0.5444 0.5546 0.5426 8.9252 0.5503 8.9143 0.5451 0.5472 0.5464 8.9480 0.5407 8.9150 0.5480 8.9486 0.5555 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6753 -0.4255 -0.4180 -0.4174 -0.7624 0.4739 0.4556 0.4454 0.4574 -0.9252 0.4497 -0.9143 0.4549 0.4528 0.4536 -0.9480 0.4593 -0.9150 0.4520 -0.9486 0.4445 3.7043 0.9733 0.9754 0.9761 1.8883 0.7546 0.7863 0.8292 0.8140 1.6162 0.8279 1.6225 0.7793 0.7990 0.8220 1.5948 0.8097 1.6261 0.8246 1.5259 0.7880 3.7043 0.9733 0.9754 0.9761 1.8883 0.7546 0.7863 0.8292 0.8140 1.6162 0.8279 1.6225 0.7793 0.7990 0.8220 1.5948 0.8097 1.6261 0.8246 1.5259 0.7880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8866 0.9412 0.9170 0.8684 0.7468 0.1114 0.1147 0.7640 0.1471 0.6829 0.7016 0.6640 0.7480 0.1580 0.1647 0.7760 0.6667 0.1548 0.6915 0.6668 0.7899 0 1 0 2 0 3 0 4 4 5 4 8 4 16 6 17 7 11 7 15 8 19 9 10 9 13 9 18 10 15 11 12 11 14 14 17 15 16 17 18 19 20 -0.007905732 -781.207713825660 9.24929 -10.33959 -1.09030 9.92527 -10.57583 -0.65057 3.45392 -3.78588 -0.33196 1.31232 3.33565