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:-1.1933,.1549,.7056;-.7147,1.3924,1.1996;-2.53,.0172,1.1189;-1.1512,.1728,-.6951;-.3686,-.9515,1.1628;-.2923,-.9712,2.123;-1.2615,-2.5738,.9026;.3448,2.1215,-1.9266;2.3964,.2241,.3694;1.6798,-.6207,-2.3938;.7645,-.9167,-2.4126;2.2148,2.0559,.4512;1.3776,2.0259,.927;1.9456,-.7299,-1.451;1.9385,2.1395,-.4868;1.2808,2.0802,-2.1475;1.4411,1.1248,-2.3138;-1.822,-3.3602,.7969;-2.708,-3.0285,.9727;2.3011,-.7425,.256;1.403,-.9146,.5944; 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 650.9424173768 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 2.168e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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:-1.1933,.1549,.7056;-.7147,1.3924,1.1996;-2.53,.0172,1.1189;-1.1512,.1728,-.6951;-.3686,-.9515,1.1628;-.2923,-.9712,2.123;-1.2615,-2.5738,.9026;.3448,2.1215,-1.9266;2.3964,.2241,.3694;1.6798,-.6207,-2.3938;.7645,-.9167,-2.4126;2.2148,2.0559,.4512;1.3776,2.0259,.927;1.9456,-.7299,-1.451;1.9385,2.1395,-.4868;1.2808,2.0802,-2.1475;1.4411,1.1248,-2.3138;-1.822,-3.3602,.7969;-2.708,-3.0285,.9727;2.3011,-.7425,.256;1.403,-.9146,.5944; 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 1520 GEPOL Volume 1048.8227 GEPOL Surface-area 782.2605 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27051346 650.94241738 -1432.21293083 -2394.86686739 962.65393656 -0.11547742 -1557.82549223 776.55497877 2.00607238 45.999984410418 45.999984410418 91.999968820836 -49.195193722473 -4.179750360977 -53.374944083450 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 -681.2242 -681.1902 -681.0750 -529.9917 -529.9806 -529.9522 -529.9219 -529.7910 -529.5853 -191.5495 -35.1271 -33.8605 -33.7658 -30.3059 -29.9158 -29.8759 -29.7390 -29.4928 -29.3486 -16.9023 -15.8617 -15.7185 -15.6378 -15.5528 -15.4907 -15.3951 -14.7484 -14.6261 -13.0128 -12.6308 -12.5453 -12.4302 -12.2890 -12.1956 -12.1576 -11.9674 -11.5414 -11.4946 -11.0797 -10.7230 -9.9113 -9.8939 -9.8194 -9.6872 -9.6590 -9.6434 3.1583 4.1779 4.7746 5.1153 5.5681 6.6259 7.3520 7.5825 8.1241 8.2741 8.8514 9.1327 9.4335 9.5326 11.0898 12.9263 13.4250 13.8681 15.4037 22.3866 23.7011 23.9291 24.0641 24.1910 24.5723 25.2640 25.9959 26.1114 26.4692 26.9086 26.9738 27.3705 27.6611 28.1587 28.4362 28.7493 29.1822 29.4868 30.0644 30.6327 31.0111 31.2397 31.6370 31.8856 31.9824 32.7980 33.0436 33.2842 33.6013 33.6719 34.1773 34.5663 34.8585 35.3606 35.7096 36.6230 36.7996 37.3145 37.8411 38.1110 38.3082 39.7611 39.9296 40.9140 42.2057 45.5715 46.5665 46.9216 47.2736 48.0384 48.2566 48.3100 48.3284 48.4309 48.7002 48.8200 48.8878 49.0239 49.1692 49.2514 49.3613 49.4264 49.4436 49.6064 49.7321 50.0912 50.1643 50.4598 52.2442 52.5848 53.5935 54.1879 54.6528 54.9381 56.1925 56.8657 63.2129 66.1676 66.8557 67.3698 68.0266 68.5417 68.7095 69.3024 70.2871 71.7412 73.4402 73.8697 74.3795 74.7638 74.8502 75.0337 84.5807 87.4358 89.1604 89.2176 270.8343 687.5287 691.0283 693.4548 693.5365 695.1332 696.3689 890.6050 891.2615 899.0157 -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 0.674284 -0.425325 -0.419251 -0.414955 -0.765030 0.473093 0.457316 0.454776 0.443564 -0.916966 0.454520 -0.924562 0.450738 0.454715 0.450260 -0.915242 0.453885 -0.948474 0.443526 -0.942386 0.461513 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 4.3257 9.4253 9.4193 9.4150 8.7650 0.5269 0.5427 0.5452 0.5564 8.9170 0.5455 8.9246 0.5493 0.5453 0.5497 8.9152 0.5461 8.9485 0.5565 8.9424 0.5385 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 0.6743 -0.4253 -0.4193 -0.4150 -0.7650 0.4731 0.4573 0.4548 0.4436 -0.9170 0.4545 -0.9246 0.4507 0.4547 0.4503 -0.9152 0.4539 -0.9485 0.4435 -0.9424 0.4615 3.7060 0.9730 0.9729 0.9795 1.8842 0.7555 0.8136 0.7826 0.8303 1.6233 0.7818 1.6120 0.8005 0.8228 0.8251 1.6245 0.8226 1.5258 0.7896 1.6030 0.8075 3.7060 0.9730 0.9729 0.9795 1.8842 0.7555 0.8136 0.7826 0.8303 1.6233 0.7818 1.6120 0.8005 0.8228 0.8251 1.6245 0.8226 1.5258 0.7896 1.6030 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8892 0.9374 0.9259 0.8651 0.7472 0.1108 0.1142 0.7022 0.7715 0.1436 0.6875 0.7734 0.6555 0.1583 0.7513 0.6740 0.1670 0.1520 0.6639 0.7901 0.6905 0 1 0 2 0 3 0 4 4 5 4 6 4 20 6 17 7 15 8 11 8 19 9 10 9 13 9 16 11 12 11 14 13 19 14 15 15 16 17 18 19 20 -0.007818998 -781.207781663618 12.12282 -13.11748 -0.99466 -3.23271 3.56134 0.32863 -4.82623 5.60826 0.78202 1.30725 3.32277 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:-1.1938,.1561,.7041;-.7157,1.394,1.198;-2.5308,.0182,1.1167;-1.1508,.1739,-.6967;-.3687,-.9498,1.1617;-.2921,-.9687,2.1218;-1.2614,-2.5727,.8984;.3458,2.1234,-1.9276;2.3991,.2232,.3701;1.6778,-.6213,-2.3928;.7616,-.9153,-2.4123;2.2144,2.0547,.4531;1.3764,2.0245,.9279;1.9425,-.7319,-1.45;1.9392,2.1386,-.4851;1.2822,2.0794,-2.1459;1.4391,1.1236,-2.3135;-1.8207,-3.3601,.7935;-2.7045,-3.0331,.9806;2.3027,-.7433,.2564;1.4044,-.9138,.5947; 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 650.9804215922 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 2.167e-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 0.017 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:-1.1938,.1561,.7041;-.7157,1.394,1.198;-2.5308,.0182,1.1167;-1.1508,.1739,-.6967;-.3687,-.9498,1.1617;-.2921,-.9687,2.1218;-1.2614,-2.5727,.8984;.3458,2.1234,-1.9276;2.3991,.2232,.3701;1.6778,-.6213,-2.3928;.7616,-.9153,-2.4123;2.2144,2.0547,.4531;1.3764,2.0245,.9279;1.9425,-.7319,-1.45;1.9392,2.1386,-.4851;1.2822,2.0794,-2.1459;1.4391,1.1236,-2.3135;-1.8207,-3.3601,.7935;-2.7045,-3.0331,.9806;2.3027,-.7433,.2564;1.4044,-.9138,.5947; 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 1520 GEPOL Volume 1048.7930 GEPOL Surface-area 782.2516 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.27051062 650.98042159 -1432.25093222 -2394.94660864 962.69567642 -0.11550441 -1557.82781409 776.55730347 2.00606936 45.999982845108 45.999982845108 91.999965690217 -49.195431266230 -4.179759225759 -53.375190491989 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 -681.2233 -681.1876 -681.0745 -529.9924 -529.9815 -529.9587 -529.9207 -529.7924 -529.5828 -191.5506 -35.1256 -33.8590 -33.7652 -30.3061 -29.9174 -29.8761 -29.7432 -29.4992 -29.3514 -16.9026 -15.8590 -15.7179 -15.6376 -15.5519 -15.4972 -15.3989 -14.7483 -14.6253 -13.0138 -12.6308 -12.5451 -12.4306 -12.2883 -12.1976 -12.1576 -11.9680 -11.5407 -11.4947 -11.0794 -10.7253 -9.9128 -9.8929 -9.8194 -9.6899 -9.6595 -9.6461 3.1587 4.1799 4.7754 5.1196 5.5704 6.6241 7.3519 7.5828 8.1206 8.2745 8.8485 9.1324 9.4332 9.5329 11.0936 12.9259 13.4235 13.8648 15.4015 22.3819 23.7020 23.9298 24.0685 24.1912 24.5714 25.2612 25.9943 26.1130 26.4732 26.9166 26.9735 27.3716 27.6614 28.1602 28.4336 28.7473 29.1836 29.4839 30.0690 30.6299 31.0122 31.2409 31.6359 31.8843 31.9826 32.7977 33.0434 33.2802 33.6041 33.6772 34.1800 34.5722 34.8572 35.3568 35.7095 36.6253 36.7988 37.3060 37.8410 38.1086 38.3094 39.7587 39.9298 40.9080 42.2096 45.5694 46.5647 46.9172 47.2749 48.0360 48.2557 48.3104 48.3274 48.4304 48.6950 48.8206 48.8848 49.0260 49.1682 49.2449 49.3605 49.4240 49.4402 49.6053 49.7297 50.0882 50.1636 50.4614 52.2434 52.5846 53.5929 54.1887 54.6477 54.9396 56.1950 56.8610 63.2138 66.1625 66.8514 67.3708 68.0425 68.5569 68.7128 69.2999 70.2864 71.7402 73.4385 73.8558 74.3932 74.7640 74.8447 75.0421 84.5799 87.4315 89.1587 89.2133 270.8298 687.5295 691.0320 693.4523 693.5348 695.1261 696.3705 890.6040 891.2569 899.0135 -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 0.674441 -0.425366 -0.419300 -0.415039 -0.765073 0.473098 0.457410 0.454755 0.443549 -0.916904 0.454536 -0.924606 0.450734 0.454701 0.450266 -0.915256 0.453893 -0.948446 0.443459 -0.942347 0.461493 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 4.3256 9.4254 9.4193 9.4150 8.7651 0.5269 0.5426 0.5452 0.5565 8.9169 0.5455 8.9246 0.5493 0.5453 0.5497 8.9153 0.5461 8.9484 0.5565 8.9423 0.5385 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 0.6744 -0.4254 -0.4193 -0.4150 -0.7651 0.4731 0.4574 0.4548 0.4435 -0.9169 0.4545 -0.9246 0.4507 0.4547 0.4503 -0.9153 0.4539 -0.9484 0.4435 -0.9423 0.4615 3.7058 0.9730 0.9729 0.9794 1.8841 0.7555 0.8135 0.7826 0.8303 1.6234 0.7818 1.6120 0.8005 0.8228 0.8251 1.6245 0.8226 1.5258 0.7896 1.6031 0.8075 3.7058 0.9730 0.9729 0.9794 1.8841 0.7555 0.8135 0.7826 0.8303 1.6234 0.7818 1.6120 0.8005 0.8228 0.8251 1.6245 0.8226 1.5258 0.7896 1.6031 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8891 0.9373 0.9258 0.8653 0.7473 0.1107 0.1141 0.7022 0.7716 0.1436 0.6876 0.7734 0.6555 0.1584 0.7513 0.6740 0.1669 0.1520 0.6639 0.7901 0.6906 0 1 0 2 0 3 0 4 4 5 4 6 4 20 6 17 7 15 8 11 8 19 9 10 9 13 9 16 11 12 11 14 13 19 14 15 15 16 17 18 19 20 -0.007819652 -781.207789480533 12.12492 -13.12193 -0.99701 -3.24200 3.56991 0.32791 -4.80974 5.59782 0.78808 1.31249 3.33608 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:-1.1938,.1561,.7041;-.7157,1.394,1.198;-2.5308,.0182,1.1167;-1.1508,.1739,-.6967;-.3687,-.9498,1.1617;-.2921,-.9687,2.1218;-1.2614,-2.5727,.8984;.3458,2.1234,-1.9276;2.3991,.2232,.3701;1.6778,-.6213,-2.3928;.7616,-.9153,-2.4123;2.2144,2.0547,.4531;1.3764,2.0245,.9279;1.9425,-.7319,-1.45;1.9392,2.1386,-.4851;1.2822,2.0794,-2.1459;1.4391,1.1236,-2.3135;-1.8207,-3.3601,.7935;-2.7045,-3.0331,.9806;2.3027,-.7433,.2564;1.4044,-.9138,.5947; 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 650.9804215922 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 2.167e-02 Time for diagonalization 0.018 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:-1.1938,.1561,.7041;-.7157,1.394,1.198;-2.5308,.0182,1.1167;-1.1508,.1739,-.6967;-.3687,-.9498,1.1617;-.2921,-.9687,2.1218;-1.2614,-2.5727,.8984;.3458,2.1234,-1.9276;2.3991,.2232,.3701;1.6778,-.6213,-2.3928;.7616,-.9153,-2.4123;2.2144,2.0547,.4531;1.3764,2.0245,.9279;1.9425,-.7319,-1.45;1.9392,2.1386,-.4851;1.2822,2.0794,-2.1459;1.4391,1.1236,-2.3135;-1.8207,-3.3601,.7935;-2.7045,-3.0331,.9806;2.3027,-.7433,.2564;1.4044,-.9138,.5947; 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 1520 GEPOL Volume 1048.7930 GEPOL Surface-area 782.2516 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -781.27047623 650.98042159 -1432.25089783 -2394.94624733 962.69534951 -0.11550052 -1557.82723536 776.55675913 2.00607002 45.999982853834 45.999982853834 91.999965707669 -49.195543469914 -4.179763807839 -53.375307277752 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 -681.2239 -681.1897 -681.0760 -529.9917 -529.9831 -529.9530 -529.9196 -529.7926 -529.5700 -191.5506 -35.1260 -33.8594 -33.7656 -30.3061 -29.9163 -29.8760 -29.7409 -29.4961 -29.3503 -16.9021 -15.8589 -15.7177 -15.6377 -15.5518 -15.4949 -15.3971 -14.7483 -14.6254 -13.0133 -12.6309 -12.5452 -12.4305 -12.2885 -12.1977 -12.1570 -11.9659 -11.5408 -11.4947 -11.0798 -10.7240 -9.9129 -9.8930 -9.8193 -9.6880 -9.6586 -9.6422 3.1588 4.1812 4.7755 5.1207 5.5711 6.6240 7.3521 7.5830 8.1211 8.2754 8.8484 9.1326 9.4335 9.5329 11.0941 12.9263 13.4237 13.8649 15.4016 22.3819 23.7021 23.9304 24.0697 24.1914 24.5719 25.2611 25.9944 26.1131 26.4751 26.9193 26.9764 27.3718 27.6615 28.1605 28.4341 28.7480 29.1855 29.4841 30.0695 30.6299 31.0126 31.2409 31.6361 31.8844 31.9830 32.7985 33.0436 33.2802 33.6041 33.6774 34.1804 34.5734 34.8571 35.3569 35.7096 36.6253 36.7988 37.3060 37.8409 38.1085 38.3106 39.7592 39.9300 40.9083 42.2097 45.5696 46.5649 46.9171 47.2753 48.0378 48.2559 48.3105 48.3276 48.4311 48.6956 48.8204 48.8858 49.0261 49.1687 49.2482 49.3606 49.4239 49.4403 49.6056 49.7310 50.0910 50.1636 50.4626 52.2439 52.5848 53.5933 54.1887 54.6480 54.9402 56.1960 56.8614 63.2146 66.1627 66.8520 67.3713 68.0437 68.5592 68.7126 69.3001 70.2864 71.7407 73.4396 73.8559 74.3960 74.7641 74.8447 75.0421 84.5807 87.4314 89.1586 89.2131 270.8299 687.5297 691.0419 693.4528 693.5362 695.1303 696.3704 890.6029 891.2557 899.0123 -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 0.674467 -0.425391 -0.419317 -0.415076 -0.765013 0.473081 0.457344 0.454766 0.443570 -0.916904 0.454554 -0.924626 0.450725 0.454682 0.450283 -0.915257 0.453877 -0.948347 0.443445 -0.942313 0.461451 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 4.3255 9.4254 9.4193 9.4151 8.7650 0.5269 0.5427 0.5452 0.5564 8.9169 0.5454 8.9246 0.5493 0.5453 0.5497 8.9153 0.5461 8.9483 0.5566 8.9423 0.5385 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 0.6745 -0.4254 -0.4193 -0.4151 -0.7650 0.4731 0.4573 0.4548 0.4436 -0.9169 0.4546 -0.9246 0.4507 0.4547 0.4503 -0.9153 0.4539 -0.9483 0.4434 -0.9423 0.4615 3.7058 0.9730 0.9729 0.9794 1.8842 0.7555 0.8136 0.7826 0.8303 1.6234 0.7818 1.6120 0.8006 0.8228 0.8250 1.6245 0.8226 1.5260 0.7896 1.6031 0.8075 3.7058 0.9730 0.9729 0.9794 1.8842 0.7555 0.8136 0.7826 0.8303 1.6234 0.7818 1.6120 0.8006 0.8228 0.8250 1.6245 0.8226 1.5260 0.7896 1.6031 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8890 0.9373 0.9257 0.8653 0.7473 0.1106 0.1140 0.7023 0.7716 0.1435 0.6876 0.7733 0.6556 0.1584 0.7513 0.6740 0.1669 0.1520 0.6639 0.7902 0.6907 0 1 0 2 0 3 0 4 4 5 4 6 4 20 6 17 7 15 8 11 8 19 9 10 9 13 9 16 11 12 11 14 13 19 14 15 15 16 17 18 19 20 -0.007819652 -781.207755090596 12.12492 -13.12192 -0.99700 -3.24200 3.56971 0.32771 -4.80974 5.59768 0.78793 1.31234 3.33571