Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5402,1.8927,.2207;.2222,1.9836,1.1717;1.5385,1.3764,.2058;-1.3341,2.0182,2.531;2.8821,.3131,-2.4925;3.6764,-.2135,-2.6298;-1.1564,.206,-.8563;-.1189,1.2837,-.2301;2.1577,-.3423,-2.4546;-1.6453,.6147,-1.5798;-.379,2.0704,2.6548;-.1515,1.2322,3.0743;1.88,-1.758,.6451;1.5191,-1.8307,-.2609;1.0971,-1.6315,1.1918;2.674,.7605,.1401;2.4665,-.1668,.4304;2.8566,.6679,-.8333;.815,-1.4494,-1.9038;.0667,-.8906,-1.6108;.4298,-2.1364,-2.4563;-2.0375,-.4463,.1216;-2.9772,.4565,.6404;-2.7157,-1.5239,-.4579;-1.2228,-.914,1.1612; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.7255143362 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 1.936e-02 Time for diagonalization 0.012 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 0.024 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5402,1.8927,.2207;.2222,1.9836,1.1717;1.5385,1.3764,.2058;-1.3341,2.0182,2.531;2.8821,.3131,-2.4925;3.6764,-.2135,-2.6298;-1.1564,.206,-.8563;-.1189,1.2837,-.2301;2.1577,-.3423,-2.4546;-1.6453,.6147,-1.5798;-.379,2.0704,2.6548;-.1515,1.2322,3.0743;1.88,-1.758,.6451;1.5191,-1.8307,-.2609;1.0971,-1.6315,1.1918;2.674,.7605,.1401;2.4665,-.1668,.4304;2.8566,.6679,-.8333;.815,-1.4494,-1.9038;.0667,-.8906,-1.6108;.4298,-2.1364,-2.4563;-2.0375,-.4463,.1216;-2.9772,.4565,.6404;-2.7157,-1.5239,-.4579;-1.2228,-.914,1.1612; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1782 GEPOL Volume 1156.4843 GEPOL Surface-area 860.2500 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02369493 800.72551434 -1658.74920926 -2784.39560916 1125.64639990 -0.07583510 -1710.72481457 852.70111965 2.00624202 50.999892772191 50.999892772191 101.999785544382 -54.239530935617 -4.637074618558 -58.876605554175 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3376 -681.2240 -681.2154 -531.2121 -530.8790 -530.6146 -530.5105 -530.3527 -530.2999 -530.2908 -191.7122 -35.2708 -33.9875 -33.9086 -31.7355 -30.8546 -30.6391 -30.4702 -30.2348 -29.9174 -29.8757 -17.1195 -16.9992 -16.9459 -16.4046 -16.3681 -16.2798 -16.0168 -15.9342 -15.6598 -14.9122 -14.8111 -13.6021 -13.2497 -12.8800 -12.8445 -12.5990 -12.5284 -12.4611 -12.3864 -11.9704 -11.7316 -11.6391 -11.1860 -10.9677 -10.6946 -10.4771 -10.3501 -10.1666 -10.1404 -10.0702 2.8484 3.6216 4.4808 4.6752 5.0902 5.9913 6.1528 7.1488 7.2957 7.5908 8.0334 8.1724 8.4316 8.7537 9.3129 9.4857 10.4902 11.1044 12.4015 13.5088 13.5811 15.2774 20.8439 21.4771 22.0393 22.9145 23.2003 23.8403 24.3616 24.4092 25.0888 25.4753 25.8977 26.0982 26.4690 26.6292 27.0769 27.2271 27.9234 28.1790 28.5778 28.8717 29.4878 29.8945 30.3887 30.8215 30.9078 31.2946 31.4468 31.7023 32.0178 32.2607 32.5381 32.7208 33.0513 33.2202 33.5613 33.8122 34.1545 34.4748 35.2103 35.5503 35.8155 36.2501 36.5199 36.7709 37.4878 37.8487 38.2430 38.2587 39.1949 40.0551 40.4355 41.6726 45.4579 46.4383 46.6801 46.9972 47.1505 47.2373 47.4838 47.7742 47.9445 47.9992 48.0839 48.1668 48.2566 48.3818 48.5138 48.5995 48.7105 49.0077 49.0931 49.1568 49.3770 49.4502 50.0012 50.0964 50.5057 51.4292 51.6175 52.5182 52.7435 53.4651 54.2120 55.0035 56.1094 56.9781 62.3353 64.7632 66.6780 67.1316 67.3463 67.6847 67.9603 68.9983 70.5033 70.8879 72.2590 72.7296 72.9249 73.5812 73.8279 74.2969 75.4374 77.1050 80.6293 84.2615 87.6209 89.0601 89.1237 270.7256 687.8836 688.7154 692.3699 692.9966 694.9963 696.4957 698.7305 890.7399 891.2191 899.3542 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.919560 0.500408 0.511476 0.482184 -0.901152 0.465599 -0.777065 0.513658 0.466428 0.484581 -0.859552 0.480590 -0.904311 0.462408 0.458896 -0.927708 0.472285 0.474561 -0.893280 0.488187 0.473821 0.688138 -0.414750 -0.410630 -0.415210 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9196 0.4996 0.4885 0.5178 8.9012 0.5344 8.7771 0.4863 0.5336 0.5154 8.8596 0.5194 8.9043 0.5376 0.5411 8.9277 0.5277 0.5254 8.8933 0.5118 0.5262 4.3119 9.4147 9.4106 9.4152 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9196 0.5004 0.5115 0.4822 -0.9012 0.4656 -0.7771 0.5137 0.4664 0.4846 -0.8596 0.4806 -0.9043 0.4624 0.4589 -0.9277 0.4723 0.4746 -0.8933 0.4882 0.4738 0.6881 -0.4147 -0.4106 -0.4152 1.6614 0.7769 0.7505 0.7549 1.6534 0.7679 1.8876 0.7624 0.8024 0.7462 1.7162 0.7551 1.6494 0.8076 0.7855 1.6487 0.8061 0.8031 1.7002 0.7782 0.7615 3.6875 0.9810 0.9862 0.9786 1.6614 0.7769 0.7505 0.7549 1.6534 0.7679 1.8876 0.7624 0.8024 0.7462 1.7162 0.7551 1.6494 0.8076 0.7855 1.6487 0.8061 0.8031 1.7002 0.7782 0.7615 3.6875 0.9810 0.9862 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5853 0.4232 0.5797 0.1906 0.3270 0.7484 0.7692 0.6800 0.1763 0.1754 0.7383 0.1221 0.8064 0.1203 0.7524 0.6813 0.7583 0.1741 0.1251 0.6310 0.6276 0.6487 0.7594 0.9421 0.9544 0.9119 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010244210 -857.948424988997 21.26866 -19.62552 1.64314 4.44314 -4.42009 0.02305 -4.49227 3.39697 -1.09530 1.97488 5.01974 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5393,1.8962,.2203;.2217,1.9861,1.1717;1.5373,1.381,.2052;-1.3315,2.0213,2.538;2.8816,.3098,-2.4929;3.6758,-.2163,-2.6308;-1.1551,.2064,-.8551;-.1192,1.2853,-.2287;2.1572,-.3455,-2.4538;-1.6423,.6172,-1.5786;-.3755,2.0688,2.6564;-.1492,1.2289,3.0725;1.8829,-1.7565,.647;1.522,-1.8307,-.2587;1.1002,-1.6275,1.1934;2.674,.7632,.1394;2.4676,-.1638,.431;2.8556,.6678,-.8339;.8133,-1.4511,-1.903;.0668,-.8894,-1.6104;.4263,-2.1383,-2.455;-2.0392,-.4487,.1189;-2.9789,.4543,.6387;-2.7183,-1.5235,-.4679;-1.2289,-.9227,1.1593; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.3503525331 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 1.940e-02 Time for diagonalization 0.012 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 0.024 sec 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5393,1.8962,.2203;.2217,1.9861,1.1717;1.5373,1.381,.2052;-1.3315,2.0213,2.538;2.8816,.3098,-2.4929;3.6758,-.2163,-2.6308;-1.1551,.2064,-.8551;-.1192,1.2853,-.2287;2.1572,-.3455,-2.4538;-1.6423,.6172,-1.5786;-.3755,2.0688,2.6564;-.1492,1.2289,3.0725;1.8829,-1.7565,.647;1.522,-1.8307,-.2587;1.1002,-1.6275,1.1934;2.674,.7632,.1394;2.4676,-.1638,.431;2.8556,.6678,-.8339;.8133,-1.4511,-1.903;.0668,-.8894,-1.6104;.4263,-2.1383,-2.455;-2.0392,-.4487,.1189;-2.9789,.4543,.6387;-2.7183,-1.5235,-.4679;-1.2289,-.9227,1.1593; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1785 GEPOL Volume 1156.8145 GEPOL Surface-area 860.8526 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02358440 800.35035253 -1658.37393693 -2783.64287183 1125.26893490 -0.07603091 -1710.71737041 852.69378602 2.00625054 50.999899381107 50.999899381107 101.999798762215 -54.238775669132 -4.636911113423 -58.875686782555 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3386 -681.2271 -681.2081 -531.2161 -530.8792 -530.6170 -530.5060 -530.3548 -530.2988 -530.2905 -191.7190 -35.2634 -33.9844 -33.9027 -31.7391 -30.8547 -30.6395 -30.4655 -30.2351 -29.9181 -29.8736 -17.1184 -17.0004 -16.9432 -16.4027 -16.3725 -16.2738 -16.0154 -15.9347 -15.6548 -14.9067 -14.8071 -13.6044 -13.2474 -12.8796 -12.8418 -12.5963 -12.5274 -12.4616 -12.3869 -11.9691 -11.7301 -11.6392 -11.1854 -10.9670 -10.6954 -10.4779 -10.3469 -10.1662 -10.1405 -10.0704 2.8444 3.6198 4.4801 4.6743 5.0867 5.9957 6.1520 7.1441 7.2936 7.5895 8.0298 8.1643 8.4230 8.7485 9.3096 9.4826 10.4761 11.0941 12.3959 13.4957 13.5631 15.2553 20.8469 21.4843 22.0415 22.9147 23.2019 23.8420 24.3629 24.4111 25.0896 25.4809 25.8995 26.0979 26.4711 26.6249 27.0790 27.2268 27.9212 28.1797 28.5750 28.8771 29.4958 29.8971 30.3805 30.8206 30.9031 31.3013 31.4463 31.7021 32.0213 32.2658 32.5338 32.7207 33.0465 33.2237 33.5632 33.8111 34.1440 34.4637 35.2084 35.5421 35.8061 36.2483 36.5146 36.7591 37.4787 37.8324 38.2200 38.2512 39.1961 40.0452 40.4121 41.6692 45.4524 46.4120 46.6647 46.9907 47.1464 47.2397 47.4875 47.7708 47.9470 47.9975 48.0838 48.1722 48.2559 48.3849 48.5146 48.5974 48.7094 49.0060 49.0821 49.1528 49.3476 49.4260 49.9892 50.0833 50.4960 51.4315 51.6200 52.5134 52.7344 53.4566 54.2090 55.0081 56.0974 56.9617 62.3102 64.7708 66.6571 67.1151 67.3306 67.6637 67.9489 68.9886 70.4913 70.8662 72.2699 72.7201 72.9289 73.5764 73.8165 74.2974 75.4260 77.1016 80.5898 84.2419 87.5876 89.0308 89.1009 270.6927 687.8818 688.7082 692.3655 692.9785 694.9947 696.4883 698.7181 890.7301 891.1864 899.3233 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.919144 0.500517 0.511456 0.482237 -0.901229 0.465584 -0.777198 0.513656 0.466393 0.484695 -0.859540 0.480635 -0.904109 0.462306 0.458946 -0.927863 0.472133 0.474446 -0.893383 0.488135 0.473788 0.689516 -0.415169 -0.411673 -0.415136 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9191 0.4995 0.4885 0.5178 8.9012 0.5344 8.7772 0.4863 0.5336 0.5153 8.8595 0.5194 8.9041 0.5377 0.5411 8.9279 0.5279 0.5256 8.8934 0.5119 0.5262 4.3105 9.4152 9.4117 9.4151 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9191 0.5005 0.5115 0.4822 -0.9012 0.4656 -0.7772 0.5137 0.4664 0.4847 -0.8595 0.4806 -0.9041 0.4623 0.4589 -0.9279 0.4721 0.4744 -0.8934 0.4881 0.4738 0.6895 -0.4152 -0.4117 -0.4151 1.6621 0.7768 0.7507 0.7548 1.6533 0.7679 1.8876 0.7624 0.8024 0.7460 1.7162 0.7551 1.6496 0.8077 0.7853 1.6485 0.8062 0.8032 1.6999 0.7783 0.7616 3.6857 0.9805 0.9848 0.9789 1.6621 0.7768 0.7507 0.7548 1.6533 0.7679 1.8876 0.7624 0.8024 0.7460 1.7162 0.7551 1.6496 0.8077 0.7853 1.6485 0.8062 0.8032 1.6999 0.7783 0.7616 3.6857 0.9805 0.9848 0.9789 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5852 0.4242 0.5796 0.1906 0.3262 0.7485 0.7692 0.6799 0.1762 0.1756 0.7382 0.1222 0.8061 0.1205 0.7523 0.6818 0.7584 0.1738 0.1247 0.6315 0.6278 0.6486 0.7594 0.9417 0.9529 0.9125 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 12 16 13 18 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010236077 -857.948425177801 21.29363 -19.64703 1.64660 4.47505 -4.43536 0.03969 -4.45541 3.37459 -1.08082 1.97004 5.00743 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5393,1.8962,.2203;.2217,1.9861,1.1717;1.5373,1.381,.2052;-1.3315,2.0213,2.538;2.8816,.3098,-2.4929;3.6758,-.2163,-2.6308;-1.1551,.2064,-.8551;-.1192,1.2853,-.2287;2.1572,-.3455,-2.4538;-1.6423,.6172,-1.5786;-.3755,2.0688,2.6564;-.1492,1.2289,3.0725;1.8829,-1.7565,.647;1.522,-1.8307,-.2587;1.1002,-1.6275,1.1934;2.674,.7632,.1394;2.4676,-.1638,.431;2.8556,.6678,-.8339;.8133,-1.4511,-1.903;.0668,-.8894,-1.6104;.4263,-2.1383,-2.455;-2.0392,-.4487,.1189;-2.9789,.4543,.6387;-2.7183,-1.5235,-.4679;-1.2289,-.9227,1.1593; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.3503525331 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 1.940e-02 Time for diagonalization 0.012 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 0 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,16,3;11;5;13;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3HH2HOHOHHHOHOHHO3HHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;s3;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.5393,1.8962,.2203;.2217,1.9861,1.1717;1.5373,1.381,.2052;-1.3315,2.0213,2.538;2.8816,.3098,-2.4929;3.6758,-.2163,-2.6308;-1.1551,.2064,-.8551;-.1192,1.2853,-.2287;2.1572,-.3455,-2.4538;-1.6423,.6172,-1.5786;-.3755,2.0688,2.6564;-.1492,1.2289,3.0725;1.8829,-1.7565,.647;1.522,-1.8307,-.2587;1.1002,-1.6275,1.1934;2.674,.7632,.1394;2.4676,-.1638,.431;2.8556,.6678,-.8339;.8133,-1.4511,-1.903;.0668,-.8894,-1.6104;.4263,-2.1383,-2.455;-2.0392,-.4487,.1189;-2.9789,.4543,.6387;-2.7183,-1.5235,-.4679;-1.2289,-.9227,1.1593; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 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 1785 GEPOL Volume 1156.8145 GEPOL Surface-area 860.8526 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02359652 800.35035253 -1658.37394906 -2783.64377685 1125.26982780 -0.07603079 -1710.71823741 852.69464089 2.00624955 50.999899381330 50.999899381330 101.999798762661 -54.238796862305 -4.636912001156 -58.875708863461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3404 -681.2277 -681.2122 -531.2161 -530.8774 -530.6166 -530.5088 -530.3560 -530.2976 -530.2905 -191.7219 -35.2646 -33.9856 -33.9037 -31.7393 -30.8542 -30.6394 -30.4661 -30.2348 -29.9181 -29.8744 -17.1193 -17.0006 -16.9436 -16.4033 -16.3720 -16.2733 -16.0154 -15.9346 -15.6557 -14.9076 -14.8082 -13.6046 -13.2478 -12.8794 -12.8422 -12.5967 -12.5279 -12.4620 -12.3875 -11.9692 -11.7309 -11.6399 -11.1863 -10.9678 -10.6951 -10.4778 -10.3478 -10.1657 -10.1405 -10.0711 2.8444 3.6198 4.4799 4.6744 5.0864 5.9959 6.1520 7.1437 7.2936 7.5893 8.0294 8.1641 8.4229 8.7482 9.3098 9.4822 10.4759 11.0935 12.3946 13.4944 13.5618 15.2539 20.8469 21.4842 22.0416 22.9147 23.2020 23.8415 24.3628 24.4112 25.0895 25.4810 25.8997 26.0978 26.4712 26.6244 27.0790 27.2266 27.9213 28.1795 28.5749 28.8766 29.4956 29.8970 30.3800 30.8206 30.9031 31.3008 31.4462 31.7018 32.0211 32.2656 32.5333 32.7206 33.0463 33.2234 33.5629 33.8107 34.1438 34.4636 35.2079 35.5417 35.8058 36.2479 36.5144 36.7588 37.4784 37.8322 38.2198 38.2511 39.1957 40.0448 40.4116 41.6688 45.4515 46.4114 46.6640 46.9904 47.1460 47.2396 47.4876 47.7709 47.9473 47.9977 48.0840 48.1717 48.2560 48.3846 48.5145 48.5976 48.7094 49.0063 49.0820 49.1528 49.3470 49.4252 49.9889 50.0830 50.4958 51.4312 51.6198 52.5131 52.7340 53.4564 54.2087 55.0081 56.0968 56.9612 62.3088 64.7711 66.6559 67.1140 67.3304 67.6629 67.9488 68.9879 70.4913 70.8654 72.2703 72.7194 72.9287 73.5764 73.8160 74.2971 75.4264 77.1011 80.5895 84.2407 87.5864 89.0295 89.0994 270.6903 687.8819 688.7087 692.3660 692.9781 694.9933 696.4884 698.7182 890.7288 891.1838 899.3215 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.919123 0.500515 0.511446 0.482232 -0.901216 0.465580 -0.777195 0.513669 0.466385 0.484708 -0.859513 0.480628 -0.904098 0.462307 0.458944 -0.927860 0.472128 0.474431 -0.893432 0.488159 0.473790 0.689484 -0.415148 -0.411702 -0.415120 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9191 0.4995 0.4886 0.5178 8.9012 0.5344 8.7772 0.4863 0.5336 0.5153 8.8595 0.5194 8.9041 0.5377 0.5411 8.9279 0.5279 0.5256 8.8934 0.5118 0.5262 4.3105 9.4151 9.4117 9.4151 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9191 0.5005 0.5114 0.4822 -0.9012 0.4656 -0.7772 0.5137 0.4664 0.4847 -0.8595 0.4806 -0.9041 0.4623 0.4589 -0.9279 0.4721 0.4744 -0.8934 0.4882 0.4738 0.6895 -0.4151 -0.4117 -0.4151 1.6622 0.7768 0.7507 0.7548 1.6533 0.7679 1.8876 0.7624 0.8024 0.7460 1.7162 0.7551 1.6496 0.8077 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