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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2867,1.9616,1.3522;.9639,1.4847,1.9721;.6937,2.0586,.4011;1.5041,.6964,3.7313;2.1325,-.2074,-1.7066;1.4119,-.4504,-2.3301;-1.7337,.4586,1.0426;-.5327,1.3579,1.2516;1.9813,-.7658,-.9372;-2.5378,.9888,1.0837;1.9135,.7674,2.8617;1.9238,-.1554,2.5047;1.8208,-1.6799,1.7698;2.5616,-1.7402,1.159;1.046,-1.5848,1.2017;1.1877,2.1674,-.9825;1.5813,1.2893,-1.2339;.3994,2.2433,-1.5324;.0257,-.7183,-3.364;-.6742,-.4248,-2.765;-.0903,-1.6723,-3.4114;-1.751,-.5062,-.0417;-.5464,-1.232,.0098;-2.8286,-1.3882,.0715;-1.8326,.1271,-1.3073; 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 798.3918814943 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 2.041e-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 0.023 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2867,1.9616,1.3522;.9639,1.4847,1.9721;.6937,2.0586,.4011;1.5041,.6964,3.7313;2.1325,-.2074,-1.7066;1.4119,-.4504,-2.3301;-1.7337,.4586,1.0426;-.5327,1.3579,1.2516;1.9813,-.7658,-.9372;-2.5378,.9888,1.0837;1.9135,.7674,2.8617;1.9238,-.1554,2.5047;1.8208,-1.6799,1.7698;2.5616,-1.7402,1.159;1.046,-1.5848,1.2017;1.1877,2.1674,-.9825;1.5813,1.2893,-1.2339;.3994,2.2433,-1.5324;.0257,-.7183,-3.364;-.6742,-.4248,-2.765;-.0903,-1.6723,-3.4114;-1.751,-.5062,-.0417;-.5464,-1.232,.0098;-2.8286,-1.3882,.0715;-1.8326,.1271,-1.3073; 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 1763 GEPOL Volume 1154.9355 GEPOL Surface-area 858.6188 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02190541 798.39188149 -1656.41378691 -2779.51061268 1123.09682577 -0.08131411 -1710.74569605 852.72379064 2.00621317 51.000008248883 51.000008248883 102.000016497766 -54.243579266680 -4.634225017489 -58.877804284170 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 -681.6130 -681.5527 -681.3099 -531.3334 -530.5914 -530.5474 -530.5264 -530.4223 -530.2385 -530.2223 -191.8858 -35.4609 -34.2129 -34.0696 -31.8305 -30.7291 -30.6191 -30.3836 -30.2366 -29.9818 -29.8844 -17.3556 -17.1736 -17.0438 -16.3081 -16.2647 -16.1918 -16.1832 -15.9816 -15.7597 -15.0665 -14.9391 -13.6447 -13.0746 -13.0067 -12.8875 -12.6608 -12.5822 -12.4687 -12.2215 -12.1172 -11.9278 -11.8499 -11.3896 -11.0609 -10.5915 -10.3942 -10.3475 -10.2273 -10.0979 -10.0825 2.5695 3.7115 4.2090 4.7151 4.7837 6.0835 6.3901 6.6662 7.1094 7.5320 8.2802 8.4977 8.6095 9.0651 9.4493 9.8104 10.4776 10.6121 12.5932 13.0522 13.7002 15.0079 20.8374 22.0544 22.7256 23.0822 23.2912 23.6186 23.9529 24.0262 24.6205 25.0696 25.7467 25.7817 26.1621 26.6172 26.9323 27.2787 27.4475 27.8118 28.1984 28.4054 28.5545 29.5821 30.0303 30.7991 31.0756 31.3280 31.4686 31.8193 31.8849 32.1248 32.4406 32.7106 32.7668 33.1742 33.3353 33.7265 34.0612 34.5030 34.7326 35.0988 35.4961 35.7542 36.6326 37.1049 37.2439 37.7973 37.9071 38.5967 39.8118 40.8180 41.9062 42.5296 44.9032 46.4070 46.7086 46.8353 47.0854 47.5326 47.8775 47.9233 48.0061 48.0570 48.1524 48.2197 48.3557 48.4043 48.4511 48.5462 48.7136 48.9601 49.1099 49.1295 49.2423 49.5101 49.5791 50.0754 50.3518 51.3339 51.5270 52.4025 52.9425 53.1904 53.6793 53.9045 54.5155 56.7455 62.7323 65.6924 66.3833 67.1305 67.2577 67.6584 68.2909 68.7418 68.9838 70.7702 72.8968 73.1841 73.4973 74.2142 74.5569 75.1478 75.7723 78.9659 79.4262 83.5562 87.3743 88.9305 89.1860 270.8243 687.7205 690.0739 691.7893 693.6932 695.3000 696.0249 698.6173 889.9862 890.9241 898.4808 -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 -0.916136 0.504998 0.508524 0.474766 -0.912027 0.463027 -0.766341 0.521501 0.457861 0.484523 -0.902559 0.476970 -0.885990 0.477080 0.469960 -0.907022 0.475950 0.472328 -0.891673 0.470223 0.468130 0.692916 -0.412724 -0.404337 -0.419948 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 8.9161 0.4950 0.4915 0.5252 8.9120 0.5370 8.7663 0.4785 0.5421 0.5155 8.9026 0.5230 8.8860 0.5229 0.5300 8.9070 0.5241 0.5277 8.8917 0.5298 0.5319 4.3071 9.4127 9.4043 9.4199 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 -0.9161 0.5050 0.5085 0.4748 -0.9120 0.4630 -0.7663 0.5215 0.4579 0.4845 -0.9026 0.4770 -0.8860 0.4771 0.4700 -0.9070 0.4759 0.4723 -0.8917 0.4702 0.4681 0.6929 -0.4127 -0.4043 -0.4199 1.6664 0.7726 0.7663 0.7595 1.6394 0.8116 1.8769 0.7525 0.7858 0.7454 1.6678 0.7974 1.6718 0.7580 0.7893 1.6613 0.8016 0.7635 1.6602 0.7921 0.7655 3.6699 0.9885 0.9925 0.9858 1.6664 0.7726 0.7663 0.7595 1.6394 0.8116 1.8769 0.7525 0.7858 0.7454 1.6678 0.7974 1.6718 0.7580 0.7893 1.6613 0.8016 0.7635 1.6602 0.7921 0.7655 3.6699 0.9885 0.9925 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5297 0.5253 0.5411 0.2407 0.2403 0.7597 0.6585 0.7594 0.1825 0.1523 0.2042 0.7359 0.8986 0.6336 0.1630 0.7565 0.7156 0.6185 0.7587 0.7077 0.7675 0.8730 0.9630 0.8638 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009703197 -857.949147354186 16.70306 -15.68931 1.01375 6.12790 -5.88400 0.24390 2.56305 -1.55119 1.01185 1.45294 3.69307 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.287,1.9628,1.3512;.9589,1.4865,1.9773;.6974,2.0469,.4008;1.5068,.6957,3.7307;2.1299,-.2068,-1.7053;1.4112,-.4508,-2.3309;-1.7339,.4595,1.0426;-.5358,1.3632,1.253;1.9774,-.7644,-.9356;-2.5383,.9885,1.0824;1.9134,.7663,2.8596;1.9225,-.1567,2.5032;1.8208,-1.6817,1.77;2.5613,-1.7417,1.1573;1.045,-1.5869,1.2029;1.1869,2.1701,-.9831;1.5842,1.2948,-1.2393;.3969,2.2443,-1.5313;.025,-.72,-3.3663;-.6726,-.4223,-2.7664;-.0902,-1.6749,-3.4066;-1.749,-.5056,-.0414;-.5431,-1.2297,.0115;-2.8253,-1.389,.0707;-1.8298,.1272,-1.3075; 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 798.4845201096 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 2.047e-02 Time for diagonalization 0.011 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 0.026 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.287,1.9628,1.3512;.9589,1.4865,1.9773;.6974,2.0469,.4008;1.5068,.6957,3.7307;2.1299,-.2068,-1.7053;1.4112,-.4508,-2.3309;-1.7339,.4595,1.0426;-.5358,1.3632,1.253;1.9774,-.7644,-.9356;-2.5383,.9885,1.0824;1.9134,.7663,2.8596;1.9225,-.1567,2.5032;1.8208,-1.6817,1.77;2.5613,-1.7417,1.1573;1.045,-1.5869,1.2029;1.1869,2.1701,-.9831;1.5842,1.2948,-1.2393;.3969,2.2443,-1.5313;.025,-.72,-3.3663;-.6726,-.4223,-2.7664;-.0902,-1.6749,-3.4066;-1.749,-.5056,-.0414;-.5431,-1.2297,.0115;-2.8253,-1.389,.0707;-1.8298,.1272,-1.3075; 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 1761 GEPOL Volume 1154.9154 GEPOL Surface-area 858.5476 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02192384 798.48452011 -1656.50644395 -2779.69379288 1123.18734894 -0.08126527 -1710.74116888 852.71924504 2.00621855 51.000009863406 51.000009863406 102.000019726812 -54.243045707724 -4.634186708587 -58.877232416312 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 -681.6112 -681.5543 -681.3140 -531.3372 -530.5881 -530.5455 -530.5223 -530.4201 -530.2408 -530.2244 -191.8883 -35.4614 -34.2123 -34.0728 -31.8341 -30.7238 -30.6152 -30.3787 -30.2325 -29.9840 -29.8844 -17.3576 -17.1748 -17.0426 -16.3039 -16.2588 -16.1893 -16.1803 -15.9821 -15.7599 -15.0676 -14.9394 -13.6451 -13.0740 -13.0042 -12.8893 -12.6585 -12.5804 -12.4714 -12.2207 -12.1168 -11.9285 -11.8496 -11.3913 -11.0620 -10.5928 -10.3924 -10.3481 -10.2256 -10.0997 -10.0796 2.5695 3.7094 4.2090 4.7167 4.7815 6.0828 6.3871 6.6680 7.1097 7.5311 8.2752 8.4989 8.6078 9.0611 9.4403 9.8197 10.4659 10.6089 12.5911 13.0517 13.6919 15.0026 20.8272 22.0711 22.7453 23.0859 23.2904 23.6102 23.9574 24.0101 24.6199 25.0702 25.7476 25.7822 26.1635 26.6206 26.9278 27.2702 27.4442 27.8241 28.1900 28.4193 28.5402 29.5921 30.0355 30.8034 31.0782 31.3293 31.4620 31.8174 31.8868 32.1281 32.4375 32.7144 32.7683 33.1618 33.3338 33.7261 34.0503 34.5015 34.7336 35.0992 35.4968 35.7584 36.6337 37.1002 37.2512 37.7985 37.9052 38.6107 39.8149 40.8087 41.9320 42.5307 44.9044 46.4055 46.6954 46.8286 47.0920 47.5280 47.8803 47.9241 48.0058 48.0615 48.1573 48.2192 48.3570 48.4101 48.4546 48.5459 48.7157 48.9554 49.1074 49.1469 49.2402 49.5128 49.5852 50.0576 50.3590 51.3270 51.5264 52.4162 52.9558 53.1956 53.6542 53.9075 54.4996 56.7446 62.7304 65.6881 66.3822 67.1252 67.2485 67.6575 68.2773 68.7356 68.9794 70.7582 72.8909 73.1841 73.4993 74.2016 74.5385 75.1755 75.7333 78.9628 79.3890 83.5582 87.3712 88.9226 89.1851 270.8263 687.7196 690.0833 691.7863 693.7030 695.3054 695.9949 698.6212 889.9821 890.9215 898.4735 -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 -0.915904 0.504972 0.508480 0.474737 -0.912090 0.462942 -0.766263 0.521329 0.457795 0.484496 -0.902562 0.476839 -0.885986 0.477089 0.469952 -0.906814 0.476041 0.472299 -0.891639 0.470131 0.468145 0.692955 -0.412907 -0.404121 -0.419915 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 8.9159 0.4950 0.4915 0.5253 8.9121 0.5371 8.7663 0.4787 0.5422 0.5155 8.9026 0.5232 8.8860 0.5229 0.5300 8.9068 0.5240 0.5277 8.8916 0.5299 0.5319 4.3070 9.4129 9.4041 9.4199 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 -0.9159 0.5050 0.5085 0.4747 -0.9121 0.4629 -0.7663 0.5213 0.4578 0.4845 -0.9026 0.4768 -0.8860 0.4771 0.4700 -0.9068 0.4760 0.4723 -0.8916 0.4701 0.4681 0.6930 -0.4129 -0.4041 -0.4199 1.6665 0.7727 0.7662 0.7595 1.6392 0.8117 1.8770 0.7527 0.7860 0.7453 1.6678 0.7976 1.6719 0.7580 0.7894 1.6616 0.8014 0.7636 1.6602 0.7922 0.7655 3.6698 0.9883 0.9928 0.9859 1.6665 0.7727 0.7662 0.7595 1.6392 0.8117 1.8770 0.7527 0.7860 0.7453 1.6678 0.7976 1.6719 0.7580 0.7894 1.6616 0.8014 0.7636 1.6602 0.7922 0.7655 3.6698 0.9883 0.9928 0.9859 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5297 0.5250 0.5415 0.2408 0.2405 0.7597 0.6586 0.7593 0.1821 0.1523 0.2042 0.7359 0.8988 0.6335 0.1632 0.7565 0.7154 0.6188 0.7587 0.7078 0.7674 0.8724 0.9632 0.8638 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009705671 -857.949129574015 16.67976 -15.67179 1.00797 6.12103 -5.88037 0.24066 2.56686 -1.54586 1.02099 1.45477 3.69773 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2872,1.9639,1.3534;.964,1.4824,1.9701;.6917,2.0589,.4016;1.5049,.6951,3.7292;2.1282,-.2064,-1.7051;1.4101,-.4505,-2.3313;-1.7337,.4605,1.042;-.5347,1.3635,1.2539;1.9756,-.7641,-.9355;-2.5382,.9889,1.0807;1.9139,.7648,2.8591;1.9231,-.1584,2.5032;1.8207,-1.6836,1.7706;2.5607,-1.7436,1.1566;1.0442,-1.5889,1.2042;1.1857,2.1705,-.9824;1.5809,1.293,-1.2334;.3963,2.2437,-1.5319;.0245,-.7214,-3.3677;-.6721,-.4216,-2.7677;-.0897,-1.6767,-3.4041;-1.7471,-.505,-.0416;-.54,-1.2277,.0127;-2.8221,-1.3896,.0699;-1.8271,.1273,-1.308; 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 798.5706364257 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 2.046e-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 0.014 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2872,1.9639,1.3534;.964,1.4824,1.9701;.6917,2.0589,.4016;1.5049,.6951,3.7292;2.1282,-.2064,-1.7051;1.4101,-.4505,-2.3313;-1.7337,.4605,1.042;-.5347,1.3635,1.2539;1.9756,-.7641,-.9355;-2.5382,.9889,1.0807;1.9139,.7648,2.8591;1.9231,-.1584,2.5032;1.8207,-1.6836,1.7706;2.5607,-1.7436,1.1566;1.0442,-1.5889,1.2042;1.1857,2.1705,-.9824;1.5809,1.293,-1.2334;.3963,2.2437,-1.5319;.0245,-.7214,-3.3677;-.6721,-.4216,-2.7677;-.0897,-1.6767,-3.4041;-1.7471,-.505,-.0416;-.54,-1.2277,.0127;-2.8221,-1.3896,.0699;-1.8271,.1273,-1.308; 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 1765 GEPOL Volume 1154.8332 GEPOL Surface-area 858.3069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02194599 798.57063643 -1656.59258241 -2779.86015467 1123.26757226 -0.08123744 -1710.74031708 852.71837109 2.00621961 51.000013446140 51.000013446140 102.000026892279 -54.242850183082 -4.634174453636 -58.877024636718 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 -681.6115 -681.5565 -681.3174 -531.3422 -530.5882 -530.5466 -530.5252 -530.4202 -530.2405 -530.2228 -191.8899 -35.4622 -34.2124 -34.0759 -31.8378 -30.7218 -30.6141 -30.3770 -30.2308 -29.9849 -29.8845 -17.3587 -17.1766 -17.0459 -16.3020 -16.2563 -16.1884 -16.1804 -15.9828 -15.7601 -15.0690 -14.9397 -13.6467 -13.0749 -13.0051 -12.8914 -12.6576 -12.5816 -12.4708 -12.2235 -12.1173 -11.9294 -11.8505 -11.3931 -11.0640 -10.5921 -10.3903 -10.3470 -10.2247 -10.1000 -10.0811 2.5695 3.7080 4.2082 4.7176 4.7804 6.0820 6.3862 6.6685 7.1089 7.5320 8.2762 8.4986 8.6069 9.0627 9.4391 9.8134 10.4701 10.6055 12.5899 13.0501 13.6897 14.9999 20.8290 22.0511 22.7364 23.0811 23.2928 23.6149 23.9612 24.0248 24.6183 25.0669 25.7434 25.7805 26.1572 26.6144 26.9254 27.2777 27.4489 27.8244 28.1905 28.4094 28.5491 29.5823 30.0387 30.8064 31.0721 31.3311 31.4648 31.8186 31.8856 32.1272 32.4353 32.7165 32.7716 33.1667 33.3360 33.7245 34.0609 34.4986 34.7305 35.1020 35.4973 35.7620 36.6312 37.0915 37.2572 37.8088 37.9008 38.6213 39.8362 40.8085 41.9224 42.5338 44.8995 46.4055 46.6963 46.8298 47.0835 47.5305 47.8783 47.9259 48.0085 48.0581 48.1545 48.2241 48.3611 48.4116 48.4531 48.5476 48.7154 48.9546 49.1064 49.1340 49.2373 49.5064 49.5806 50.0667 50.3510 51.3283 51.5267 52.4067 52.9343 53.1938 53.6799 53.9105 54.5057 56.7452 62.7306 65.6840 66.3808 67.1266 67.2463 67.6540 68.2703 68.7290 68.9712 70.7623 72.8885 73.1796 73.5025 74.2205 74.5362 75.1444 75.7526 78.9723 79.3984 83.5563 87.3683 88.9206 89.1815 270.8244 687.7190 690.0780 691.7942 693.6929 695.3018 696.0101 698.6112 889.9769 890.9214 898.4715 -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 -0.915774 0.505009 0.508393 0.474734 -0.912029 0.462871 -0.766221 0.521372 0.457787 0.484478 -0.902607 0.476917 -0.886075 0.477116 0.469935 -0.906907 0.476018 0.472332 -0.891694 0.470109 0.468174 0.692937 -0.413074 -0.403931 -0.419869 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 8.9158 0.4950 0.4916 0.5253 8.9120 0.5371 8.7662 0.4786 0.5422 0.5155 8.9026 0.5231 8.8861 0.5229 0.5301 8.9069 0.5240 0.5277 8.8917 0.5299 0.5318 4.3071 9.4131 9.4039 9.4199 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 -0.9158 0.5050 0.5084 0.4747 -0.9120 0.4629 -0.7662 0.5214 0.4578 0.4845 -0.9026 0.4769 -0.8861 0.4771 0.4699 -0.9069 0.4760 0.4723 -0.8917 0.4701 0.4682 0.6929 -0.4131 -0.4039 -0.4199 1.6668 0.7727 0.7664 0.7595 1.6392 0.8118 1.8770 0.7527 0.7860 0.7454 1.6677 0.7975 1.6718 0.7580 0.7894 1.6616 0.8014 0.7635 1.6601 0.7922 0.7655 3.6697 0.9881 0.9930 0.9860 1.6668 0.7727 0.7664 0.7595 1.6392 0.8118 1.8770 0.7527 0.7860 0.7454 1.6677 0.7975 1.6718 0.7580 0.7894 1.6616 0.8014 0.7635 1.6601 0.7922 0.7655 3.6697 0.9881 0.9930 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5296 0.5254 0.5416 0.2408 0.2404 0.7598 0.6587 0.7592 0.1821 0.1523 0.2041 0.7359 0.8989 0.6334 0.1633 0.7565 0.7153 0.6188 0.7587 0.7077 0.7674 0.8719 0.9635 0.8638 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009708530 -857.949113573598 16.65553 -15.65558 0.99995 6.11819 -5.87464 0.24355 2.56447 -1.54671 1.01776 1.44743 3.67907 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2866,1.9651,1.3529;.9611,1.4863,1.9744;.6939,2.0553,.402;1.5079,.6937,3.7292;2.1281,-.2065,-1.7049;1.4093,-.4504,-2.3301;-1.7338,.4611,1.0417;-.5345,1.3636,1.2536;1.9746,-.762,-.9339;-2.5387,.9893,1.08;1.9135,.7649,2.8577;1.9227,-.1581,2.5008;1.82,-1.6845,1.7712;2.5601,-1.7452,1.1578;1.0439,-1.5903,1.2041;1.1856,2.1706,-.9826;1.5811,1.2942,-1.2368;.395,2.2443,-1.5302;.0249,-.7218,-3.367;-.6729,-.4239,-2.7675;-.0893,-1.6768,-3.4064;-1.7462,-.5046,-.0418;-.5389,-1.227,.0129;-2.8207,-1.3897,.0698;-1.8263,.1275,-1.3082; 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 798.6385787417 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 2.046e-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 0.016 sec Total time needed 0.029 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2866,1.9651,1.3529;.9611,1.4863,1.9744;.6939,2.0553,.402;1.5079,.6937,3.7292;2.1281,-.2065,-1.7049;1.4093,-.4504,-2.3301;-1.7338,.4611,1.0417;-.5345,1.3636,1.2536;1.9746,-.762,-.9339;-2.5387,.9893,1.08;1.9135,.7649,2.8577;1.9227,-.1581,2.5008;1.82,-1.6845,1.7712;2.5601,-1.7452,1.1578;1.0439,-1.5903,1.2041;1.1856,2.1706,-.9826;1.5811,1.2942,-1.2368;.395,2.2443,-1.5302;.0249,-.7218,-3.367;-.6729,-.4239,-2.7675;-.0893,-1.6768,-3.4064;-1.7462,-.5046,-.0418;-.5389,-1.227,.0129;-2.8207,-1.3897,.0698;-1.8263,.1275,-1.3082; 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 1761 GEPOL Volume 1154.7827 GEPOL Surface-area 858.2035 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02199834 798.63857874 -1656.66057708 -2779.99917421 1123.33859712 -0.08116511 -1710.74238664 852.72038830 2.00621729 51.000014715747 51.000014715747 102.000029431494 -54.243043828109 -4.634203021490 -58.877246849599 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 -681.6121 -681.5563 -681.3150 -531.3387 -530.5958 -530.5456 -530.5229 -530.4246 -530.2372 -530.2242 -191.8895 -35.4623 -34.2124 -34.0758 -31.8374 -30.7244 -30.6164 -30.3801 -30.2325 -29.9837 -29.8848 -17.3578 -17.1769 -17.0446 -16.3027 -16.2590 -16.1901 -16.1807 -15.9838 -15.7604 -15.0691 -14.9396 -13.6477 -13.0756 -13.0048 -12.8907 -12.6585 -12.5832 -12.4733 -12.2224 -12.1178 -11.9298 -11.8504 -11.3929 -11.0629 -10.5911 -10.3932 -10.3483 -10.2265 -10.0987 -10.0812 2.5706 3.7094 4.2091 4.7172 4.7804 6.0840 6.3870 6.6673 7.1089 7.5343 8.2785 8.5002 8.6097 9.0609 9.4427 9.8139 10.4704 10.6080 12.5923 13.0502 13.6901 15.0012 20.8271 22.0616 22.7358 23.0841 23.2905 23.6101 23.9576 24.0175 24.6197 25.0683 25.7453 25.7814 26.1598 26.6165 26.9242 27.2754 27.4455 27.8260 28.1887 28.4137 28.5428 29.5875 30.0365 30.8034 31.0738 31.3288 31.4650 31.8197 31.8855 32.1244 32.4347 32.7184 32.7712 33.1655 33.3407 33.7266 34.0532 34.4986 34.7388 35.1041 35.4972 35.7654 36.6343 37.0997 37.2577 37.8043 37.9081 38.6222 39.8307 40.8111 41.9378 42.5326 44.9034 46.4017 46.7011 46.8288 47.0850 47.5286 47.8774 47.9255 48.0041 48.0583 48.1550 48.2200 48.3589 48.4097 48.4530 48.5485 48.7150 48.9535 49.1054 49.1382 49.2389 49.5078 49.5841 50.0569 50.3502 51.3307 51.5279 52.4125 52.9431 53.1988 53.6646 53.9103 54.5069 56.7469 62.7333 65.6846 66.3853 67.1317 67.2550 67.6539 68.2770 68.7339 68.9786 70.7668 72.8904 73.1834 73.5079 74.2052 74.5482 75.1648 75.7480 78.9695 79.3956 83.5572 87.3696 88.9241 89.1784 270.8242 687.7216 690.0760 691.7918 693.7012 695.3067 696.0076 698.6158 889.9756 890.9261 898.4738 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 -0.915701 0.505019 0.508439 0.474729 -0.912074 0.462894 -0.766182 0.521368 0.457756 0.484496 -0.902634 0.476906 -0.886152 0.477072 0.470015 -0.906880 0.475966 0.472301 -0.891734 0.470197 0.468135 0.692896 -0.413181 -0.403800 -0.419852 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 8.9157 0.4950 0.4916 0.5253 8.9121 0.5371 8.7662 0.4786 0.5422 0.5155 8.9026 0.5231 8.8862 0.5229 0.5300 8.9069 0.5240 0.5277 8.8917 0.5298 0.5319 4.3071 9.4132 9.4038 9.4199 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 -0.9157 0.5050 0.5084 0.4747 -0.9121 0.4629 -0.7662 0.5214 0.4578 0.4845 -0.9026 0.4769 -0.8862 0.4771 0.4700 -0.9069 0.4760 0.4723 -0.8917 0.4702 0.4681 0.6929 -0.4132 -0.4038 -0.4199 1.6670 0.7726 0.7664 0.7595 1.6392 0.8118 1.8771 0.7527 0.7860 0.7454 1.6676 0.7975 1.6718 0.7581 0.7894 1.6616 0.8015 0.7636 1.6601 0.7922 0.7655 3.6698 0.9880 0.9932 0.9860 1.6670 0.7726 0.7664 0.7595 1.6392 0.8118 1.8771 0.7527 0.7860 0.7454 1.6676 0.7975 1.6718 0.7581 0.7894 1.6616 0.8015 0.7636 1.6601 0.7922 0.7655 3.6698 0.9880 0.9932 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5297 0.5254 0.5417 0.2407 0.2403 0.7598 0.6587 0.7592 0.1821 0.1523 0.2040 0.7359 0.8990 0.6334 0.1633 0.7565 0.7151 0.6189 0.7587 0.7076 0.7674 0.8716 0.9637 0.8637 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009709300 -857.949148043984 16.64711 -15.64900 0.99811 6.11432 -5.87217 0.24215 2.56697 -1.54612 1.02085 1.44810 3.68077 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2873,1.9664,1.3535;.9611,1.4851,1.974;.6941,2.0547,.4023;1.5079,.6937,3.7275;2.126,-.2048,-1.7038;1.4096,-.4492,-2.3317;-1.7333,.4622,1.0413;-.5356,1.3675,1.2548;1.9718,-.7621,-.9343;-2.5388,.9895,1.0788;1.9138,.7627,2.856;1.9215,-.161,2.5009;1.8203,-1.6875,1.7712;2.559,-1.7463,1.156;1.043,-1.5929,1.2058;1.1835,2.1727,-.9831;1.5801,1.2966,-1.2367;.3926,2.2445,-1.5305;.0246,-.7242,-3.369;-.6709,-.4214,-2.7692;-.0895,-1.6796,-3.3999;-1.744,-.5038,-.0418;-.5358,-1.2251,.0138;-2.8172,-1.3904,.0692;-1.8238,.1277,-1.3086; 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 798.7233959676 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 2.049e-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 0.013 sec Total time needed 0.026 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2873,1.9664,1.3535;.9611,1.4851,1.974;.6941,2.0547,.4023;1.5079,.6937,3.7275;2.126,-.2048,-1.7038;1.4096,-.4492,-2.3317;-1.7333,.4622,1.0413;-.5356,1.3675,1.2548;1.9718,-.7621,-.9343;-2.5388,.9895,1.0788;1.9138,.7627,2.856;1.9215,-.161,2.5009;1.8203,-1.6875,1.7712;2.559,-1.7463,1.156;1.043,-1.5929,1.2058;1.1835,2.1727,-.9831;1.5801,1.2966,-1.2367;.3926,2.2445,-1.5305;.0246,-.7242,-3.369;-.6709,-.4214,-2.7692;-.0895,-1.6796,-3.3999;-1.744,-.5038,-.0418;-.5358,-1.2251,.0138;-2.8172,-1.3904,.0692;-1.8238,.1277,-1.3086; 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 1766 GEPOL Volume 1154.7312 GEPOL Surface-area 858.0727 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02197914 798.72339597 -1656.74537510 -2780.16230275 1123.41692764 -0.08113207 -1710.74106282 852.71908368 2.00621881 51.000017196370 51.000017196370 102.000034392740 -54.242948340763 -4.634189061459 -58.877137402222 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 -681.6125 -681.5568 -681.3184 -531.3442 -530.5862 -530.5464 -530.5231 -530.4157 -530.2407 -530.2261 -191.8899 -35.4629 -34.2122 -34.0776 -31.8403 -30.7230 -30.6147 -30.3769 -30.2316 -29.9845 -29.8852 -17.3589 -17.1772 -17.0450 -16.3021 -16.2560 -16.1880 -16.1796 -15.9834 -15.7599 -15.0700 -14.9402 -13.6484 -13.0751 -13.0047 -12.8929 -12.6573 -12.5828 -12.4742 -12.2241 -12.1181 -11.9301 -11.8502 -11.3939 -11.0637 -10.5924 -10.3909 -10.3486 -10.2235 -10.0999 -10.0808 2.5716 3.7092 4.2078 4.7170 4.7806 6.0856 6.3849 6.6729 7.1088 7.5335 8.2747 8.5022 8.6090 9.0611 9.4363 9.8143 10.4643 10.6037 12.5929 13.0504 13.6846 14.9988 20.8220 22.0636 22.7437 23.0810 23.2918 23.6082 23.9614 24.0135 24.6194 25.0674 25.7455 25.7818 26.1603 26.6190 26.9258 27.2755 27.4473 27.8348 28.1890 28.4142 28.5382 29.5908 30.0388 30.8060 31.0731 31.3354 31.4635 31.8181 31.8857 32.1281 32.4315 32.7195 32.7740 33.1620 33.3370 33.7234 34.0545 34.4970 34.7360 35.1067 35.4975 35.7711 36.6348 37.0906 37.2656 37.8097 37.9050 38.6371 39.8426 40.8050 41.9455 42.5359 44.9015 46.4029 46.6968 46.8274 47.0878 47.5254 47.8773 47.9247 48.0039 48.0583 48.1557 48.2201 48.3609 48.4150 48.4526 48.5487 48.7163 48.9504 49.1021 49.1403 49.2391 49.5067 49.5850 50.0515 50.3520 51.3274 51.5283 52.4139 52.9415 53.2003 53.6597 53.9133 54.5006 56.7472 62.7356 65.6800 66.3874 67.1269 67.2461 67.6492 68.2734 68.7312 68.9722 70.7617 72.8958 73.1864 73.5104 74.2048 74.5316 75.1640 75.7399 78.9642 79.3769 83.5605 87.3656 88.9247 89.1762 270.8278 687.7214 690.0823 691.7953 693.6971 695.3074 695.9967 698.6086 889.9728 890.9246 898.4685 -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 -0.915558 0.505049 0.508439 0.474724 -0.912005 0.462828 -0.766164 0.521299 0.457760 0.484510 -0.902648 0.476889 -0.886123 0.477036 0.469968 -0.906870 0.475989 0.472273 -0.891700 0.470092 0.468143 0.692863 -0.413263 -0.403683 -0.419847 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 8.9156 0.4950 0.4916 0.5253 8.9120 0.5372 8.7662 0.4787 0.5422 0.5155 8.9026 0.5231 8.8861 0.5230 0.5300 8.9069 0.5240 0.5277 8.8917 0.5299 0.5319 4.3071 9.4133 9.4037 9.4198 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 -0.9156 0.5050 0.5084 0.4747 -0.9120 0.4628 -0.7662 0.5213 0.4578 0.4845 -0.9026 0.4769 -0.8861 0.4770 0.4700 -0.9069 0.4760 0.4723 -0.8917 0.4701 0.4681 0.6929 -0.4133 -0.4037 -0.4198 1.6672 0.7726 0.7664 0.7595 1.6392 0.8119 1.8771 0.7528 0.7861 0.7453 1.6676 0.7975 1.6718 0.7581 0.7894 1.6616 0.8015 0.7636 1.6601 0.7923 0.7655 3.6698 0.9880 0.9934 0.9860 1.6672 0.7726 0.7664 0.7595 1.6392 0.8118 1.8771 0.7528 0.7861 0.7453 1.6676 0.7975 1.6718 0.7581 0.7894 1.6616 0.8015 0.7636 1.6601 0.7923 0.7655 3.6698 0.9880 0.9934 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5297 0.5254 0.5419 0.2408 0.2403 0.7598 0.6588 0.7592 0.1820 0.1523 0.2039 0.7359 0.8992 0.6333 0.1634 0.7566 0.7151 0.6190 0.7587 0.7077 0.7674 0.8712 0.9638 0.8637 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009711726 -857.949108634592 16.62158 -15.63092 0.99066 6.11085 -5.86646 0.24439 2.57016 -1.54306 1.02710 1.44778 3.67996 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2873,1.9667,1.3539;.9622,1.4851,1.9729;.6931,2.0573,.4024;1.5067,.6923,3.7267;2.1262,-.2046,-1.7036;1.4086,-.4499,-2.3298;-1.7331,.4625,1.0412;-.5348,1.3669,1.2548;1.973,-.7608,-.933;-2.5384,.9901,1.0784;1.9139,.7629,2.8559;1.9232,-.1603,2.4996;1.8196,-1.6874,1.7717;2.5588,-1.7486,1.1573;1.0429,-1.5933,1.2055;1.1829,2.173,-.9832;1.5789,1.2963,-1.2358;.3924,2.2451,-1.5312;.0248,-.7236,-3.368;-.672,-.4243,-2.7682;-.0884,-1.6789,-3.4034;-1.744,-.5037,-.0418;-.5357,-1.2249,.0139;-2.8171,-1.3903,.0696;-1.8238,.1277,-1.3086; 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 798.7464922470 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 2.048e-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 0.023 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2873,1.9667,1.3539;.9622,1.4851,1.9729;.6931,2.0573,.4024;1.5067,.6923,3.7267;2.1262,-.2046,-1.7036;1.4086,-.4499,-2.3298;-1.7331,.4625,1.0412;-.5348,1.3669,1.2548;1.973,-.7608,-.933;-2.5384,.9901,1.0784;1.9139,.7629,2.8559;1.9232,-.1603,2.4996;1.8196,-1.6874,1.7717;2.5588,-1.7486,1.1573;1.0429,-1.5933,1.2055;1.1829,2.173,-.9832;1.5789,1.2963,-1.2358;.3924,2.2451,-1.5312;.0248,-.7236,-3.368;-.672,-.4243,-2.7682;-.0884,-1.6789,-3.4034;-1.744,-.5037,-.0418;-.5357,-1.2249,.0139;-2.8171,-1.3903,.0696;-1.8238,.1277,-1.3086; 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 1765 GEPOL Volume 1154.7436 GEPOL Surface-area 858.0702 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02202030 798.74649225 -1656.76851254 -2780.21181133 1123.44329879 -0.08111167 -1710.74230164 852.72028134 2.00621744 51.000018688985 51.000018688985 102.000037377969 -54.243014404355 -4.634202666657 -58.877217071012 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 -681.6116 -681.5575 -681.3155 -531.3407 -530.5938 -530.5482 -530.5232 -530.4253 -530.2387 -530.2208 -191.8904 -35.4629 -34.2124 -34.0771 -31.8394 -30.7246 -30.6155 -30.3799 -30.2330 -29.9839 -29.8847 -17.3589 -17.1766 -17.0442 -16.3030 -16.2585 -16.1899 -16.1799 -15.9822 -15.7604 -15.0700 -14.9398 -13.6490 -13.0764 -13.0054 -12.8921 -12.6578 -12.5833 -12.4747 -12.2243 -12.1186 -11.9300 -11.8502 -11.3936 -11.0636 -10.5923 -10.3925 -10.3484 -10.2264 -10.0992 -10.0802 2.5720 3.7096 4.2086 4.7175 4.7805 6.0861 6.3852 6.6695 7.1083 7.5348 8.2791 8.5013 8.6092 9.0602 9.4406 9.8142 10.4655 10.6038 12.5936 13.0506 13.6855 14.9999 20.8232 22.0590 22.7403 23.0819 23.2908 23.6092 23.9620 24.0162 24.6197 25.0671 25.7455 25.7810 26.1595 26.6171 26.9243 27.2786 27.4477 27.8328 28.1882 28.4108 28.5416 29.5881 30.0388 30.8056 31.0748 31.3331 31.4640 31.8192 31.8861 32.1241 32.4322 32.7213 32.7719 33.1636 33.3395 33.7261 34.0587 34.5001 34.7401 35.1069 35.4980 35.7711 36.6356 37.0930 37.2626 37.8078 37.9065 38.6329 39.8401 40.8070 41.9438 42.5341 44.9015 46.4013 46.6998 46.8287 47.0863 47.5274 47.8767 47.9247 48.0028 48.0570 48.1543 48.2202 48.3601 48.4112 48.4521 48.5493 48.7164 48.9518 49.1035 49.1374 49.2393 49.5063 49.5830 50.0529 50.3484 51.3289 51.5296 52.4128 52.9363 53.2001 53.6657 53.9146 54.5042 56.7473 62.7365 65.6808 66.3897 67.1342 67.2565 67.6534 68.2729 68.7291 68.9754 70.7641 72.8955 73.1863 73.5118 74.2077 74.5386 75.1640 75.7409 78.9638 79.3834 83.5606 87.3671 88.9258 89.1748 270.8266 687.7228 690.0771 691.7943 693.6984 695.3050 696.0060 698.6101 889.9734 890.9267 898.4714 -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 -0.915492 0.505048 0.508407 0.474752 -0.912024 0.462846 -0.766111 0.521280 0.457710 0.484508 -0.902633 0.476877 -0.886182 0.477011 0.470029 -0.906868 0.476003 0.472256 -0.891760 0.470193 0.468096 0.692813 -0.413275 -0.403645 -0.419836 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 8.9155 0.4950 0.4916 0.5252 8.9120 0.5372 8.7661 0.4787 0.5423 0.5155 8.9026 0.5231 8.8862 0.5230 0.5300 8.9069 0.5240 0.5277 8.8918 0.5298 0.5319 4.3072 9.4133 9.4036 9.4198 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 -0.9155 0.5050 0.5084 0.4748 -0.9120 0.4628 -0.7661 0.5213 0.4577 0.4845 -0.9026 0.4769 -0.8862 0.4770 0.4700 -0.9069 0.4760 0.4723 -0.8918 0.4702 0.4681 0.6928 -0.4133 -0.4036 -0.4198 1.6673 0.7726 0.7664 0.7595 1.6392 0.8118 1.8772 0.7528 0.7861 0.7453 1.6676 0.7976 1.6718 0.7581 0.7894 1.6616 0.8014 0.7636 1.6601 0.7922 0.7656 3.6698 0.9880 0.9934 0.9860 1.6673 0.7726 0.7664 0.7595 1.6392 0.8118 1.8772 0.7528 0.7861 0.7453 1.6676 0.7976 1.6718 0.7581 0.7894 1.6616 0.8014 0.7636 1.6601 0.7922 0.7656 3.6698 0.9880 0.9934 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5296 0.5255 0.5420 0.2408 0.2402 0.7597 0.6588 0.7592 0.1820 0.1523 0.2039 0.7359 0.8993 0.6333 0.1634 0.7566 0.7150 0.6190 0.7587 0.7076 0.7675 0.8712 0.9639 0.8636 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009711785 -857.949141461902 16.62197 -15.63031 0.99166 6.10703 -5.86726 0.23977 2.56635 -1.54379 1.02256 1.44448 3.67157 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2871,1.9675,1.3544;.9626,1.4856,1.9726;.6924,2.0597,.4028;1.5098,.6921,3.7262;2.126,-.2044,-1.7026;1.409,-.4491,-2.3296;-1.7335,.4634,1.0405;-.5341,1.3666,1.2546;1.9702,-.7588,-.9314;-2.539,.9908,1.0768;1.9142,.7616,2.854;1.9215,-.1619,2.4985;1.8193,-1.6897,1.7717;2.5581,-1.7497,1.1566;1.0421,-1.5959,1.2062;1.182,2.1736,-.9834;1.5778,1.297,-1.2365;.3907,2.2454,-1.5303;.0254,-.7248,-3.368;-.6716,-.424,-2.7691;-.088,-1.6802,-3.4012;-1.7429,-.5033,-.0419;-.534,-1.2233,.0148;-2.815,-1.391,.0692;-1.8226,.1275,-1.309; 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 798.8104146921 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 2.047e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.035 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2871,1.9675,1.3544;.9626,1.4856,1.9726;.6924,2.0597,.4028;1.5098,.6921,3.7262;2.126,-.2044,-1.7026;1.409,-.4491,-2.3296;-1.7335,.4634,1.0405;-.5341,1.3666,1.2546;1.9702,-.7588,-.9314;-2.539,.9908,1.0768;1.9142,.7616,2.854;1.9215,-.1619,2.4985;1.8193,-1.6897,1.7717;2.5581,-1.7497,1.1566;1.0421,-1.5959,1.2062;1.182,2.1736,-.9834;1.5778,1.297,-1.2365;.3907,2.2454,-1.5303;.0254,-.7248,-3.368;-.6716,-.424,-2.7691;-.088,-1.6802,-3.4012;-1.7429,-.5033,-.0419;-.534,-1.2233,.0148;-2.815,-1.391,.0692;-1.8226,.1275,-1.309; 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 1764 GEPOL Volume 1154.6991 GEPOL Surface-area 857.9095 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02202134 798.81041469 -1656.83243603 -2780.33655873 1123.50412270 -0.08105283 -1710.74156712 852.71954578 2.00621831 51.000020931066 51.000020931066 102.000041862132 -54.242976105360 -4.634200285954 -58.877176391314 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 -681.6146 -681.5577 -681.3185 -531.3450 -530.5870 -530.5454 -530.5231 -530.4165 -530.2401 -530.2258 -191.8907 -35.4640 -34.2136 -34.0783 -31.8409 -30.7228 -30.6150 -30.3776 -30.2314 -29.9847 -29.8856 -17.3594 -17.1780 -17.0458 -16.3018 -16.2567 -16.1879 -16.1790 -15.9832 -15.7603 -15.0710 -14.9406 -13.6500 -13.0760 -13.0040 -12.8928 -12.6578 -12.5855 -12.4753 -12.2238 -12.1187 -11.9310 -11.8509 -11.3948 -11.0648 -10.5907 -10.3906 -10.3485 -10.2237 -10.0998 -10.0818 2.5727 3.7100 4.2088 4.7171 4.7803 6.0873 6.3847 6.6711 7.1078 7.5358 8.2779 8.5025 8.6110 9.0595 9.4389 9.8101 10.4654 10.6053 12.5944 13.0491 13.6839 14.9992 20.8243 22.0604 22.7339 23.0814 23.2913 23.6091 23.9592 24.0171 24.6208 25.0679 25.7449 25.7815 26.1593 26.6170 26.9238 27.2796 27.4469 27.8341 28.1907 28.4088 28.5406 29.5890 30.0385 30.8039 31.0722 31.3340 31.4642 31.8208 31.8853 32.1240 32.4305 32.7217 32.7756 33.1632 33.3424 33.7257 34.0552 34.4954 34.7419 35.1104 35.4971 35.7746 36.6358 37.0940 37.2678 37.8100 37.9089 38.6414 39.8488 40.8091 41.9483 42.5357 44.9009 46.3992 46.7028 46.8282 47.0826 47.5260 47.8766 47.9255 48.0036 48.0560 48.1545 48.2200 48.3615 48.4137 48.4517 48.5507 48.7160 48.9515 49.1034 49.1358 49.2390 49.5045 49.5846 50.0503 50.3459 51.3309 51.5284 52.4118 52.9335 53.2036 53.6650 53.9144 54.5056 56.7485 62.7377 65.6796 66.3899 67.1342 67.2542 67.6501 68.2772 68.7310 68.9746 70.7690 72.8980 73.1867 73.5144 74.2041 74.5391 75.1602 75.7378 78.9630 79.3808 83.5589 87.3647 88.9273 89.1715 270.8263 687.7252 690.0772 691.7975 693.6960 695.3094 696.0037 698.6049 889.9709 890.9262 898.4708 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 -0.915468 0.505094 0.508383 0.474737 -0.912036 0.462815 -0.766111 0.521324 0.457687 0.484511 -0.902647 0.476889 -0.886156 0.476996 0.470013 -0.906845 0.475955 0.472253 -0.891717 0.470149 0.468089 0.692798 -0.413280 -0.403611 -0.419825 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 8.9155 0.4949 0.4916 0.5253 8.9120 0.5372 8.7661 0.4787 0.5423 0.5155 8.9026 0.5231 8.8862 0.5230 0.5300 8.9068 0.5240 0.5277 8.8917 0.5299 0.5319 4.3072 9.4133 9.4036 9.4198 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 -0.9155 0.5051 0.5084 0.4747 -0.9120 0.4628 -0.7661 0.5213 0.4577 0.4845 -0.9026 0.4769 -0.8862 0.4770 0.4700 -0.9068 0.4760 0.4723 -0.8917 0.4701 0.4681 0.6928 -0.4133 -0.4036 -0.4198 1.6674 0.7725 0.7665 0.7595 1.6392 0.8119 1.8771 0.7528 0.7862 0.7453 1.6676 0.7976 1.6718 0.7581 0.7894 1.6616 0.8015 0.7636 1.6601 0.7922 0.7656 3.6699 0.9880 0.9935 0.9860 1.6674 0.7725 0.7665 0.7595 1.6392 0.8119 1.8771 0.7528 0.7862 0.7453 1.6676 0.7976 1.6718 0.7581 0.7894 1.6616 0.8015 0.7636 1.6601 0.7922 0.7656 3.6699 0.9880 0.9935 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5296 0.5257 0.5420 0.2408 0.2402 0.7597 0.6588 0.7592 0.1820 0.1523 0.2038 0.7358 0.8993 0.6333 0.1635 0.7566 0.7149 0.6190 0.7587 0.7076 0.7675 0.8710 0.9639 0.8636 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009713470 -857.949120078466 16.60805 -15.62145 0.98660 6.10713 -5.86237 0.24476 2.56775 -1.54243 1.02532 1.44380 3.66985 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2876,1.9683,1.3543;.9626,1.485,1.9721;.6926,2.0595,.4026;1.5087,.6899,3.7249;2.1252,-.203,-1.7021;1.4086,-.449,-2.3291;-1.7334,.4643,1.0403;-.5349,1.3692,1.2548;1.9707,-.7581,-.9311;-2.5393,.9912,1.0762;1.914,.7609,2.8533;1.9232,-.1622,2.4968;1.8191,-1.6909,1.7721;2.5573,-1.7526,1.1565;1.0415,-1.5973,1.207;1.1807,2.1749,-.984;1.5769,1.2983,-1.2364;.3889,2.2455,-1.5302;.0255,-.7257,-3.3684;-.6709,-.4242,-2.7689;-.0872,-1.6812,-3.3993;-1.742,-.5027,-.0418;-.5325,-1.2219,.0152;-2.8133,-1.3914,.0695;-1.8221,.1277,-1.3091; 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 798.8551535448 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 2.049e-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 0.026 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2876,1.9683,1.3543;.9626,1.485,1.9721;.6926,2.0595,.4026;1.5087,.6899,3.7249;2.1252,-.203,-1.7021;1.4086,-.449,-2.3291;-1.7334,.4643,1.0403;-.5349,1.3692,1.2548;1.9707,-.7581,-.9311;-2.5393,.9912,1.0762;1.914,.7609,2.8533;1.9232,-.1622,2.4968;1.8191,-1.6909,1.7721;2.5573,-1.7526,1.1565;1.0415,-1.5973,1.207;1.1807,2.1749,-.984;1.5769,1.2983,-1.2364;.3889,2.2455,-1.5302;.0255,-.7257,-3.3684;-.6709,-.4242,-2.7689;-.0872,-1.6812,-3.3993;-1.742,-.5027,-.0418;-.5325,-1.2219,.0152;-2.8133,-1.3914,.0695;-1.8221,.1277,-1.3091; 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 1766 GEPOL Volume 1154.7224 GEPOL Surface-area 857.9313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02204057 798.85515354 -1656.87719412 -2780.42469940 1123.54750528 -0.08104893 -1710.74175819 852.71971761 2.00621813 51.000023277506 51.000023277506 102.000046555013 -54.242939979538 -4.634199955044 -58.877139934582 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 -681.6124 -681.5584 -681.3161 -531.3432 -530.5920 -530.5499 -530.5233 -530.4216 -530.2379 -530.2234 -191.8905 -35.4637 -34.2131 -34.0778 -31.8409 -30.7243 -30.6153 -30.3786 -30.2328 -29.9840 -29.8853 -17.3591 -17.1779 -17.0446 -16.3031 -16.2576 -16.1885 -16.1794 -15.9822 -15.7600 -15.0708 -14.9402 -13.6501 -13.0766 -13.0049 -12.8931 -12.6572 -12.5847 -12.4765 -12.2247 -12.1197 -11.9305 -11.8502 -11.3943 -11.0638 -10.5926 -10.3919 -10.3491 -10.2251 -10.0991 -10.0810 2.5730 3.7092 4.2083 4.7176 4.7802 6.0877 6.3829 6.6719 7.1079 7.5362 8.2788 8.5034 8.6093 9.0594 9.4374 9.8118 10.4637 10.6027 12.5959 13.0500 13.6817 14.9994 20.8199 22.0591 22.7397 23.0799 23.2908 23.6075 23.9621 24.0151 24.6202 25.0675 25.7461 25.7804 26.1592 26.6168 26.9231 27.2802 27.4474 27.8378 28.1874 28.4090 28.5385 29.5898 30.0390 30.8053 31.0733 31.3356 31.4632 31.8207 31.8845 32.1229 32.4301 32.7231 32.7744 33.1627 33.3411 33.7245 34.0582 34.4997 34.7431 35.1125 35.4983 35.7778 36.6370 37.0899 37.2691 37.8093 37.9076 38.6439 39.8520 40.8056 41.9543 42.5382 44.9009 46.3994 46.7016 46.8286 47.0858 47.5251 47.8763 47.9244 48.0018 48.0547 48.1537 48.2194 48.3609 48.4139 48.4509 48.5510 48.7170 48.9508 49.1026 49.1374 49.2399 49.5042 49.5839 50.0483 50.3447 51.3302 51.5292 52.4137 52.9308 53.2042 53.6622 53.9162 54.5033 56.7483 62.7394 65.6796 66.3914 67.1340 67.2545 67.6512 68.2723 68.7241 68.9714 70.7670 72.8996 73.1880 73.5137 74.2059 74.5325 75.1650 75.7389 78.9618 79.3721 83.5624 87.3642 88.9292 89.1700 270.8278 687.7238 690.0739 691.7980 693.6962 695.3054 696.0046 698.6045 889.9709 890.9280 898.4706 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 -0.915388 0.505132 0.508371 0.474774 -0.911977 0.462802 -0.766078 0.521281 0.457658 0.484503 -0.902656 0.476873 -0.886203 0.476991 0.470028 -0.906851 0.475943 0.472246 -0.891749 0.470154 0.468092 0.692747 -0.413282 -0.403584 -0.419828 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 8.9154 0.4949 0.4916 0.5252 8.9120 0.5372 8.7661 0.4787 0.5423 0.5155 8.9027 0.5231 8.8862 0.5230 0.5300 8.9069 0.5241 0.5278 8.8917 0.5298 0.5319 4.3073 9.4133 9.4036 9.4198 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 -0.9154 0.5051 0.5084 0.4748 -0.9120 0.4628 -0.7661 0.5213 0.4577 0.4845 -0.9027 0.4769 -0.8862 0.4770 0.4700 -0.9069 0.4759 0.4722 -0.8917 0.4702 0.4681 0.6927 -0.4133 -0.4036 -0.4198 1.6675 0.7724 0.7665 0.7595 1.6393 0.8119 1.8772 0.7528 0.7862 0.7454 1.6676 0.7976 1.6718 0.7581 0.7895 1.6616 0.8015 0.7636 1.6601 0.7922 0.7656 3.6699 0.9880 0.9935 0.9860 1.6675 0.7724 0.7665 0.7595 1.6393 0.8119 1.8772 0.7528 0.7862 0.7454 1.6676 0.7976 1.6718 0.7581 0.7895 1.6616 0.8015 0.7636 1.6601 0.7922 0.7656 3.6699 0.9880 0.9935 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5295 0.5257 0.5421 0.2408 0.2402 0.7597 0.6589 0.7592 0.1820 0.1523 0.2037 0.7359 0.8994 0.6333 0.1635 0.7566 0.7149 0.6191 0.7587 0.7076 0.7675 0.8708 0.9640 0.8636 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009714454 -857.949131122247 16.59868 -15.61302 0.98566 6.09967 -5.86061 0.23907 2.56686 -1.54032 1.02654 1.44307 3.66799 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2876,1.9683,1.3543;.9626,1.485,1.9721;.6926,2.0595,.4026;1.5087,.6899,3.7249;2.1252,-.203,-1.7021;1.4086,-.449,-2.3291;-1.7334,.4643,1.0403;-.5349,1.3692,1.2548;1.9707,-.7581,-.9311;-2.5393,.9912,1.0762;1.914,.7609,2.8533;1.9232,-.1622,2.4968;1.8191,-1.6909,1.7721;2.5573,-1.7526,1.1565;1.0415,-1.5973,1.207;1.1807,2.1749,-.984;1.5769,1.2983,-1.2364;.3889,2.2455,-1.5302;.0255,-.7257,-3.3684;-.6709,-.4242,-2.7689;-.0872,-1.6812,-3.3993;-1.742,-.5027,-.0418;-.5325,-1.2219,.0152;-2.8133,-1.3914,.0695;-1.8221,.1277,-1.3091; 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 798.8551535448 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 2.049e-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 0.023 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;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.2876,1.9683,1.3543;.9626,1.485,1.9721;.6926,2.0595,.4026;1.5087,.6899,3.7249;2.1252,-.203,-1.7021;1.4086,-.449,-2.3291;-1.7334,.4643,1.0403;-.5349,1.3692,1.2548;1.9707,-.7581,-.9311;-2.5393,.9912,1.0762;1.914,.7609,2.8533;1.9232,-.1622,2.4968;1.8191,-1.6909,1.7721;2.5573,-1.7526,1.1565;1.0415,-1.5973,1.207;1.1807,2.1749,-.984;1.5769,1.2983,-1.2364;.3889,2.2455,-1.5302;.0255,-.7257,-3.3684;-.6709,-.4242,-2.7689;-.0872,-1.6812,-3.3993;-1.742,-.5027,-.0418;-.5325,-1.2219,.0152;-2.8133,-1.3914,.0695;-1.8221,.1277,-1.3091; 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 1766 GEPOL Volume 1154.7224 GEPOL Surface-area 857.9313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02202937 798.85515354 -1656.87718291 -2780.42451329 1123.54733037 -0.08104772 -1710.74155598 852.71952662 2.00621834 51.000023287202 51.000023287202 102.000046574404 -54.242964485588 -4.634200714849 -58.877165200437 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 -681.6135 -681.5577 -681.3177 -531.3450 -530.5887 -530.5456 -530.5223 -530.4191 -530.2397 -530.2246 -191.8905 -35.4639 -34.2133 -34.0781 -31.8414 -30.7233 -30.6150 -30.3779 -30.2318 -29.9843 -29.8854 -17.3593 -17.1783 -17.0449 -16.3022 -16.2569 -16.1881 -16.1791 -15.9824 -15.7601 -15.0709 -14.9403 -13.6500 -13.0763 -13.0045 -12.8932 -12.6572 -12.5849 -12.4763 -12.2241 -12.1195 -11.9306 -11.8504 -11.3946 -11.0642 -10.5918 -10.3909 -10.3483 -10.2244 -10.0996 -10.0812 2.5731 3.7094 4.2084 4.7177 4.7803 6.0879 6.3830 6.6720 7.1079 7.5362 8.2789 8.5036 8.6095 9.0596 9.4375 9.8118 10.4637 10.6027 12.5958 13.0498 13.6816 14.9993 20.8200 22.0591 22.7397 23.0800 23.2911 23.6078 23.9622 24.0151 24.6203 25.0681 25.7461 25.7807 26.1595 26.6174 26.9234 27.2803 27.4476 27.8377 28.1876 28.4091 28.5385 29.5899 30.0389 30.8053 31.0736 31.3361 31.4635 31.8209 31.8848 32.1232 32.4300 32.7231 32.7751 33.1627 33.3411 33.7246 34.0584 34.4997 34.7430 35.1123 35.4981 35.7778 36.6369 37.0898 37.2691 37.8093 37.9075 38.6438 39.8519 40.8054 41.9544 42.5384 44.9007 46.3993 46.7013 46.8283 47.0855 47.5254 47.8767 47.9249 48.0025 48.0551 48.1540 48.2201 48.3612 48.4143 48.4516 48.5509 48.7170 48.9508 49.1025 49.1379 49.2399 49.5044 49.5842 50.0481 50.3450 51.3301 51.5292 52.4136 52.9310 53.2046 53.6626 53.9165 54.5033 56.7482 62.7391 65.6795 66.3918 67.1342 67.2547 67.6512 68.2726 68.7246 68.9716 70.7669 72.8999 73.1883 73.5140 74.2061 74.5325 75.1656 75.7390 78.9616 79.3718 83.5621 87.3641 88.9290 89.1700 270.8279 687.7249 690.0763 691.7986 693.6971 695.3063 696.0051 698.6035 889.9708 890.9269 898.4701 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 -0.915381 0.505133 0.508373 0.474765 -0.911984 0.462793 -0.766071 0.521267 0.457656 0.484506 -0.902634 0.476863 -0.886192 0.476974 0.470039 -0.906837 0.475954 0.472232 -0.891729 0.470154 0.468077 0.692748 -0.413295 -0.403583 -0.419827 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 8.9154 0.4949 0.4916 0.5252 8.9120 0.5372 8.7661 0.4787 0.5423 0.5155 8.9026 0.5231 8.8862 0.5230 0.5300 8.9068 0.5240 0.5278 8.8917 0.5298 0.5319 4.3073 9.4133 9.4036 9.4198 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 -0.9154 0.5051 0.5084 0.4748 -0.9120 0.4628 -0.7661 0.5213 0.4577 0.4845 -0.9026 0.4769 -0.8862 0.4770 0.4700 -0.9068 0.4760 0.4722 -0.8917 0.4702 0.4681 0.6927 -0.4133 -0.4036 -0.4198 1.6675 0.7724 0.7665 0.7595 1.6392 0.8119 1.8772 0.7529 0.7862 0.7453 1.6676 0.7976 1.6719 0.7581 0.7894 1.6617 0.8015 0.7637 1.6601 0.7922 0.7656 3.6699 0.9880 0.9935 0.9860 1.6675 0.7724 0.7665 0.7595 1.6392 0.8119 1.8772 0.7529 0.7862 0.7453 1.6676 0.7976 1.6719 0.7581 0.7894 1.6617 0.8015 0.7637 1.6601 0.7922 0.7656 3.6699 0.9880 0.9935 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5295 0.5257 0.5422 0.2408 0.2402 0.7597 0.6589 0.7592 0.1819 0.1523 0.2037 0.7359 0.8995 0.6333 0.1635 0.7566 0.7148 0.6191 0.7587 0.7076 0.7675 0.8708 0.9640 0.8636 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009714454 -857.949119916193 16.59868 -15.61298 0.98569 6.09967 -5.86043 0.23924 2.56686 -1.54027 1.02659 1.44316 3.66822