Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.629,.5323,.3698;-.6238,.983,.7823;1.456,1.6256,.1142;1.1813,-.289,1.3425;.5313,-.271,-.8952;.095,-1.2327,-.8201;.1081,.2269,-1.6901;1.8616,2.9829,-3.0351;-1.6037,-.1548,2.8494;-1.3767,-3.7304,1.8523;-.4921,1.0113,-2.8265;.0313,1.848,-2.7956;-.4504,-2.5392,-.7815;-1.1176,-2.5918,-1.4758;-1.3716,1.2563,-2.5168;-.9447,-2.6765,.0749;-1.3074,-.9513,3.3004;-.3467,-.8843,3.2749;1.0799,3.1816,-2.5086;1.3282,2.9323,-1.611;-1.768,-2.9408,1.4639;-1.6046,-2.2309,2.1212; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 657.2367491418 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 2.044e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.055 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.629,.5323,.3698;-.6238,.983,.7823;1.456,1.6256,.1142;1.1813,-.289,1.3425;.5313,-.271,-.8952;.095,-1.2327,-.8201;.1081,.2269,-1.6901;1.8616,2.9829,-3.0351;-1.6037,-.1548,2.8494;-1.3767,-3.7304,1.8523;-.4921,1.0113,-2.8265;.0313,1.848,-2.7956;-.4504,-2.5392,-.7815;-1.1176,-2.5918,-1.4758;-1.3716,1.2563,-2.5168;-.9447,-2.6765,.0749;-1.3074,-.9513,3.3004;-.3467,-.8843,3.2749;1.0799,3.1816,-2.5086;1.3282,2.9323,-1.611;-1.768,-2.9408,1.4639;-1.6046,-2.2309,2.1212; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1585 GEPOL Volume 1048.0601 GEPOL Surface-area 782.2474 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72543289 657.23674914 -1438.96218203 -2393.72477131 954.76258928 -0.06417868 -1558.64897543 776.92354254 2.00618065 45.999934578085 45.999934578085 91.999869156170 -49.232366133257 -4.184478212924 -53.416844346182 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7351 -681.6349 -681.5887 -531.0631 -530.5925 -530.5739 -530.5689 -530.5435 -530.2519 -192.2447 -35.7002 -34.4274 -34.3179 -31.3976 -30.7508 -30.6165 -30.4435 -30.1866 -29.9494 -17.6670 -17.3118 -16.3849 -16.3017 -16.2050 -16.1323 -16.0058 -15.9528 -15.2821 -15.0526 -13.5509 -13.0804 -13.0577 -12.9962 -12.7026 -12.4308 -12.4112 -12.2308 -11.9680 -11.8294 -11.5431 -11.3046 -10.4706 -10.4074 -10.3416 -10.3066 -10.1718 3.1880 3.5659 4.3096 4.8474 5.1930 5.9134 5.9988 6.9392 7.5837 7.7351 8.0641 8.5396 8.7582 9.3703 10.1858 10.7107 11.4873 12.9177 13.9358 14.9251 22.0506 22.3799 22.7137 23.1874 23.9151 24.0610 24.5682 25.0394 25.1645 25.4940 26.1274 26.2000 26.7673 27.1547 27.6135 27.8653 28.2460 28.8652 29.6813 29.8080 29.9972 30.8049 31.2605 31.3438 31.8313 31.9772 32.0560 32.1957 32.4218 32.7947 32.9663 33.5190 33.5327 33.9258 34.1693 34.6317 34.9948 35.8542 36.2875 36.7398 37.1471 37.3176 38.6933 39.0054 40.4273 40.8683 42.2397 44.9620 46.0915 46.2367 47.1180 47.5606 47.5866 47.8423 47.8701 47.9665 48.1944 48.2271 48.3584 48.3928 48.4392 48.5858 48.7212 48.8639 48.9700 49.0915 49.2865 49.3762 49.8381 51.7937 51.8637 52.6012 52.8062 53.0023 53.9205 55.5398 56.9172 60.4662 65.1472 65.5106 66.6858 67.1610 68.3194 68.6315 69.2200 69.6708 70.0989 72.5306 72.8123 74.2443 74.5133 75.9415 76.8175 80.5090 82.4228 87.8412 88.9854 89.1480 270.2806 687.1496 688.3406 691.8836 694.3440 696.1421 698.8025 890.4842 891.2559 899.1204 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.704439 -0.399523 -0.396965 -0.395518 -0.821445 0.533080 0.521127 0.472802 0.469596 0.465348 -0.898717 0.473799 -0.909959 0.476519 0.474483 0.483836 -0.871504 0.469789 -0.877337 0.468549 -0.908786 0.466385 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2956 9.3995 9.3970 9.3955 8.8214 0.4669 0.4789 0.5272 0.5304 0.5347 8.8987 0.5262 8.9100 0.5235 0.5255 0.5162 8.8715 0.5302 8.8773 0.5315 8.9088 0.5336 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7044 -0.3995 -0.3970 -0.3955 -0.8214 0.5331 0.5211 0.4728 0.4696 0.4653 -0.8987 0.4738 -0.9100 0.4765 0.4745 0.4838 -0.8715 0.4698 -0.8773 0.4685 -0.9088 0.4664 3.6649 1.0049 1.0070 1.0025 1.8100 0.7316 0.7503 0.7610 0.7709 0.7675 1.6750 0.8000 1.6602 0.7583 0.7601 0.7928 1.6844 0.7712 1.6784 0.7830 1.6432 0.8074 3.6649 1.0049 1.0070 1.0025 1.8100 0.7316 0.7503 0.7610 0.7709 0.7675 1.6750 0.8000 1.6602 0.7583 0.7601 0.7928 1.6844 0.7712 1.6784 0.7830 1.6432 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9518 0.9257 0.9504 0.7646 0.4739 0.5150 0.2526 0.2287 0.7631 0.7549 0.7685 0.6407 0.7593 0.1594 0.7570 0.6079 0.1830 0.7537 0.1474 0.7326 0.6603 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007685866 -781.662662151174 -7.08223 6.29846 -0.78378 -6.81999 6.17613 -0.64385 -6.22658 4.98369 -1.24289 1.60425 4.07769 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6301,.5369,.374;-.6234,.9876,.782;1.4537,1.6329,.1142;1.1894,-.2764,1.3498;.5297,-.2686,-.8878;.0983,-1.2307,-.8122;.1029,.2268,-1.6823;1.8683,2.9822,-3.037;-1.5975,-.1618,2.843;-1.3762,-3.7335,1.8562;-.4921,1.0073,-2.8246;.0314,1.8446,-2.7987;-.4553,-2.5359,-.7802;-1.1238,-2.5873,-1.4734;-1.375,1.2567,-2.5277;-.9491,-2.6774,.0754;-1.3048,-.9584,3.298;-.3443,-.8958,3.2706;1.0821,3.178,-2.5162;1.3313,2.9422,-1.6148;-1.7705,-2.9482,1.4635;-1.611,-2.2336,2.1176; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 657.0183864667 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 2.042e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6301,.5369,.374;-.6234,.9876,.782;1.4537,1.6329,.1142;1.1894,-.2764,1.3498;.5297,-.2686,-.8878;.0983,-1.2307,-.8122;.1029,.2268,-1.6823;1.8683,2.9822,-3.037;-1.5975,-.1618,2.843;-1.3762,-3.7335,1.8562;-.4921,1.0073,-2.8246;.0314,1.8446,-2.7987;-.4553,-2.5359,-.7802;-1.1238,-2.5873,-1.4734;-1.375,1.2567,-2.5277;-.9491,-2.6774,.0754;-1.3048,-.9584,3.298;-.3443,-.8958,3.2706;1.0821,3.178,-2.5162;1.3313,2.9422,-1.6148;-1.7705,-2.9482,1.4635;-1.611,-2.2336,2.1176; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1587 GEPOL Volume 1048.0940 GEPOL Surface-area 782.3246 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72545711 657.01838647 -1438.74384358 -2393.29512360 954.55128002 -0.06399216 -1558.64948400 776.92402689 2.00618005 45.999930146764 45.999930146764 91.999860293529 -49.232521217028 -4.184458738913 -53.416979955941 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7174 -681.6405 -681.5912 -531.0685 -530.5831 -530.5734 -530.5713 -530.5500 -530.2472 -192.2439 -35.6968 -34.4149 -34.3241 -31.4061 -30.7459 -30.6179 -30.4426 -30.1870 -29.9473 -17.6768 -17.3220 -16.3747 -16.2938 -16.1997 -16.1302 -16.0045 -15.9537 -15.2836 -15.0488 -13.5565 -13.0840 -13.0555 -12.9979 -12.7069 -12.4290 -12.4037 -12.2298 -11.9678 -11.8275 -11.5420 -11.3008 -10.4735 -10.4046 -10.3410 -10.3062 -10.1693 3.1868 3.5653 4.3115 4.8459 5.1965 5.9089 6.0004 6.9324 7.5752 7.7437 8.0675 8.5362 8.7402 9.3677 10.1905 10.7177 11.5000 12.9227 13.9260 14.9256 22.0457 22.3859 22.6999 23.1820 23.9074 24.0523 24.5703 25.0375 25.1662 25.4879 26.1299 26.2005 26.7863 27.1631 27.6249 27.8668 28.2428 28.8659 29.6706 29.8049 30.0022 30.8043 31.2624 31.3266 31.8322 31.9827 32.0695 32.1955 32.4312 32.7802 32.9614 33.5126 33.5252 33.9299 34.1473 34.6376 34.9822 35.8820 36.2912 36.7406 37.1693 37.2697 38.7045 39.0235 40.4107 40.8502 42.2253 44.9886 46.0648 46.2634 47.1306 47.5475 47.5828 47.8392 47.8695 47.9663 48.1936 48.2281 48.3534 48.3877 48.4409 48.5912 48.7211 48.8562 48.9701 49.0844 49.2903 49.3745 49.8340 51.8091 51.8735 52.5875 52.7986 52.9858 53.9275 55.5598 56.9036 60.4966 65.1435 65.4791 66.7027 67.1242 68.3398 68.6146 69.2225 69.6679 70.0887 72.5401 72.7971 74.2162 74.5025 75.9669 76.8147 80.5603 82.4382 87.8400 88.9961 89.1097 270.2905 687.1560 688.3182 691.8743 694.3184 696.1353 698.7878 890.4692 891.2589 899.1235 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.703948 -0.399113 -0.397710 -0.395557 -0.820696 0.533289 0.521616 0.472769 0.469694 0.465288 -0.898888 0.474001 -0.910287 0.476342 0.474466 0.483656 -0.871442 0.469695 -0.877137 0.468495 -0.908791 0.466361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2961 9.3991 9.3977 9.3956 8.8207 0.4667 0.4784 0.5272 0.5303 0.5347 8.8989 0.5260 8.9103 0.5237 0.5255 0.5163 8.8714 0.5303 8.8771 0.5315 8.9088 0.5336 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7039 -0.3991 -0.3977 -0.3956 -0.8207 0.5333 0.5216 0.4728 0.4697 0.4653 -0.8989 0.4740 -0.9103 0.4763 0.4745 0.4837 -0.8714 0.4697 -0.8771 0.4685 -0.9088 0.4664 3.6656 1.0052 1.0057 1.0028 1.8109 0.7317 0.7498 0.7611 0.7709 0.7676 1.6748 0.7997 1.6596 0.7585 0.7601 0.7930 1.6846 0.7713 1.6785 0.7829 1.6432 0.8073 3.6656 1.0052 1.0057 1.0028 1.8109 0.7317 0.7498 0.7611 0.7709 0.7676 1.6748 0.7997 1.6596 0.7585 0.7601 0.7930 1.6846 0.7713 1.6785 0.7829 1.6432 0.8073 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9521 0.9252 0.9505 0.7656 0.4746 0.5146 0.2519 0.2284 0.7632 0.7547 0.7686 0.6408 0.7594 0.1590 0.7572 0.6081 0.1831 0.7537 0.1477 0.7331 0.6601 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007679254 -781.662721088421 -7.09419 6.31100 -0.78318 -6.86855 6.23144 -0.63711 -6.25470 5.00396 -1.25074 1.60737 4.08561 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6312,.5513,.3813;-.6216,1.0051,.7853;1.454,1.6479,.1129;1.1993,-.2496,1.3625;.5255,-.2614,-.8733;.0945,-1.2206,-.7991;.1003,.2307,-1.6708;1.8777,2.9783,-3.0456;-1.5864,-.1763,2.8298;-1.3833,-3.7472,1.8555;-.4903,1.0009,-2.8222;.0332,1.8387,-2.8009;-.4625,-2.5293,-.7736;-1.1316,-2.5803,-1.4663;-1.3778,1.2549,-2.5426;-.9571,-2.6791,.0797;-1.3013,-.9738,3.2897;-.3407,-.9177,3.2634;1.0874,3.1755,-2.5314;1.3353,2.95,-1.6268;-1.7785,-2.9624,1.4642;-1.6135,-2.2477,2.1174; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 656.5284037495 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 2.043e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6312,.5513,.3813;-.6216,1.0051,.7853;1.454,1.6479,.1129;1.1993,-.2496,1.3625;.5255,-.2614,-.8733;.0945,-1.2206,-.7991;.1003,.2307,-1.6708;1.8777,2.9783,-3.0456;-1.5864,-.1763,2.8298;-1.3833,-3.7472,1.8555;-.4903,1.0009,-2.8222;.0332,1.8387,-2.8009;-.4625,-2.5293,-.7736;-1.1316,-2.5803,-1.4663;-1.3778,1.2549,-2.5426;-.9571,-2.6791,.0797;-1.3013,-.9738,3.2897;-.3407,-.9177,3.2634;1.0874,3.1755,-2.5314;1.3353,2.95,-1.6268;-1.7785,-2.9624,1.4642;-1.6135,-2.2477,2.1174; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1586 GEPOL Volume 1048.3664 GEPOL Surface-area 782.4773 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72544688 656.52840375 -1438.25385063 -2392.30534910 954.05149847 -0.06402005 -1558.65111260 776.92566572 2.00617792 45.999925302526 45.999925302526 91.999850605052 -49.232769547368 -4.184430586100 -53.417200133468 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7049 -681.6465 -681.5971 -531.0753 -530.5807 -530.5726 -530.5698 -530.5584 -530.2408 -192.2468 -35.6948 -34.4005 -34.3332 -31.4218 -30.7413 -30.6234 -30.4420 -30.1915 -29.9435 -17.6988 -17.3319 -16.3578 -16.2876 -16.1917 -16.1280 -16.0027 -15.9578 -15.2897 -15.0422 -13.5588 -13.0880 -13.0542 -13.0029 -12.7109 -12.4282 -12.4019 -12.2325 -11.9703 -11.8275 -11.5417 -11.2999 -10.4770 -10.4037 -10.3442 -10.3109 -10.1634 3.1847 3.5617 4.3163 4.8428 5.2009 5.9037 5.9965 6.9249 7.5624 7.7647 8.0744 8.5238 8.7183 9.3744 10.1911 10.7194 11.5191 12.9334 13.9134 14.9243 22.0532 22.3883 22.6785 23.1881 23.9027 24.0347 24.5753 25.0369 25.1732 25.4898 26.1336 26.1977 26.8035 27.1770 27.6405 27.8574 28.2598 28.8710 29.6513 29.8107 30.0214 30.8188 31.2686 31.2880 31.8384 31.9900 32.1041 32.1962 32.4377 32.7624 32.9502 33.5049 33.5217 33.9199 34.1163 34.6431 34.9479 35.9122 36.2980 36.7444 37.1871 37.2088 38.7014 39.0554 40.4015 40.8335 42.2266 45.0039 46.0145 46.3315 47.1510 47.5340 47.5774 47.8329 47.8685 47.9694 48.1933 48.2155 48.3417 48.3850 48.4494 48.5996 48.7062 48.8486 48.9703 49.0762 49.2960 49.3744 49.8325 51.8223 51.8812 52.5731 52.8009 52.9514 53.9205 55.5765 56.8679 60.5388 65.1370 65.4625 66.7004 67.0683 68.3549 68.6607 69.2181 69.6677 70.0770 72.5227 72.7722 74.1687 74.5401 76.0094 76.8118 80.5869 82.4484 87.8245 88.9737 89.0988 270.2970 687.1691 688.2988 691.8924 694.3092 696.1352 698.7643 890.4455 891.2548 899.1135 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.703725 -0.398323 -0.399263 -0.395453 -0.818965 0.533377 0.522136 0.472638 0.469830 0.465098 -0.898907 0.474068 -0.910891 0.475850 0.474631 0.483193 -0.871202 0.469764 -0.876952 0.468278 -0.909101 0.466469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2963 9.3983 9.3993 9.3955 8.8190 0.4666 0.4779 0.5274 0.5302 0.5349 8.8989 0.5259 8.9109 0.5241 0.5254 0.5168 8.8712 0.5302 8.8770 0.5317 8.9091 0.5335 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7037 -0.3983 -0.3993 -0.3955 -0.8190 0.5334 0.5221 0.4726 0.4698 0.4651 -0.8989 0.4741 -0.9109 0.4759 0.4746 0.4832 -0.8712 0.4698 -0.8770 0.4683 -0.9091 0.4665 3.6659 1.0061 1.0032 1.0031 1.8130 0.7322 0.7493 0.7612 0.7709 0.7677 1.6748 0.7995 1.6585 0.7589 0.7600 0.7935 1.6852 0.7712 1.6786 0.7829 1.6428 0.8072 3.6659 1.0061 1.0032 1.0031 1.8130 0.7322 0.7493 0.7612 0.7709 0.7677 1.6748 0.7995 1.6585 0.7589 0.7600 0.7935 1.6852 0.7712 1.6786 0.7829 1.6428 0.8072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9528 0.9233 0.9509 0.7669 0.4764 0.5141 0.2504 0.2283 0.7634 0.7543 0.7688 0.6411 0.7593 0.1585 0.7577 0.6083 0.1835 0.7536 0.1485 0.7336 0.6592 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007668592 -781.662758320164 -7.11508 6.33205 -0.78302 -7.01755 6.36168 -0.65587 -6.31084 5.04464 -1.26620 1.62682 4.13504 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.636,.6231,.4127;-.6117,1.0831,.8149;1.4504,1.7206,.0915;1.2474,-.1227,1.4144;.5071,-.2273,-.8088;.0817,-1.1779,-.7322;.0801,.2465,-1.6174;1.9212,2.9552,-3.0798;-1.532,-.2426,2.7713;-1.4097,-3.8092,1.8563;-.4775,.9711,-2.8123;.05,1.8076,-2.8201;-.4958,-2.5005,-.7459;-1.1704,-2.536,-1.4345;-1.3821,1.2504,-2.6068;-.9885,-2.6936,.1004;-1.2844,-1.0438,3.2517;-.3217,-1.0243,3.2303;1.1091,3.1589,-2.6006;1.3455,2.9926,-1.6769;-1.818,-3.0312,1.4665;-1.6435,-2.3112,2.1142; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 653.9965181688 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 2.060e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.636,.6231,.4127;-.6117,1.0831,.8149;1.4504,1.7206,.0915;1.2474,-.1227,1.4144;.5071,-.2273,-.8088;.0817,-1.1779,-.7322;.0801,.2465,-1.6174;1.9212,2.9552,-3.0798;-1.532,-.2426,2.7713;-1.4097,-3.8092,1.8563;-.4775,.9711,-2.8123;.05,1.8076,-2.8201;-.4958,-2.5005,-.7459;-1.1704,-2.536,-1.4345;-1.3821,1.2504,-2.6068;-.9885,-2.6936,.1004;-1.2844,-1.0438,3.2517;-.3217,-1.0243,3.2303;1.1091,3.1589,-2.6006;1.3455,2.9926,-1.6769;-1.818,-3.0312,1.4665;-1.6435,-2.3112,2.1142; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1588 GEPOL Volume 1051.4734 GEPOL Surface-area 783.9659 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72491718 653.99651817 -1435.72143535 -2387.21636152 951.49492617 -0.06417727 -1558.62231854 776.89740136 2.00621384 45.999944573634 45.999944573634 91.999889147268 -49.229284312673 -4.183893139896 -53.413177452569 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6561 -681.6533 -681.6403 -531.1490 -530.6040 -530.5916 -530.5742 -530.5128 -530.2190 -192.2787 -35.6820 -34.3916 -34.3182 -31.4829 -30.7079 -30.6270 -30.4197 -30.1855 -29.9170 -17.7885 -17.3580 -16.2981 -16.2355 -16.1480 -16.1141 -15.9885 -15.9559 -15.3093 -15.0111 -13.5593 -13.0997 -13.0566 -13.0124 -12.7209 -12.4206 -12.3879 -12.2456 -11.9747 -11.8223 -11.5405 -11.3082 -10.4940 -10.3904 -10.3471 -10.3171 -10.1373 3.1612 3.5407 4.3290 4.8103 5.2033 5.8671 5.9806 6.8746 7.4849 7.8488 8.0809 8.4518 8.6366 9.3611 10.1824 10.6748 11.5355 12.9610 13.8468 14.8926 22.0587 22.3998 22.5872 23.1924 23.8449 24.0097 24.5918 25.0108 25.1974 25.4829 26.1374 26.1875 26.8504 27.2014 27.6954 27.7920 28.3036 28.8690 29.5819 29.8536 30.0977 30.8644 31.1086 31.2897 31.8545 32.0006 32.1567 32.2334 32.5511 32.7258 32.8836 33.4571 33.5419 33.8396 34.0642 34.6644 34.8207 36.0428 36.3115 36.7327 36.9546 37.2425 38.6237 39.1806 40.3460 40.7511 42.2019 44.9903 45.8123 46.4735 47.2281 47.4568 47.5667 47.8181 47.8799 47.9840 48.1237 48.1914 48.3411 48.3810 48.4697 48.6174 48.6745 48.8469 48.9737 49.0463 49.3255 49.3633 49.8182 51.8335 51.8823 52.5077 52.7306 52.9403 53.8571 55.5939 56.6775 60.6005 65.0735 65.3508 66.5306 66.8826 68.3353 68.7258 69.1872 69.5577 70.0000 72.4560 72.6170 73.9982 74.6698 76.0882 76.6779 80.5018 82.4002 87.6821 88.7486 89.1594 270.2552 687.2235 688.2013 691.9057 694.2528 696.0666 698.6084 890.3465 891.2026 899.0402 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.706106 -0.395526 -0.404992 -0.396269 -0.814400 0.533191 0.524458 0.472173 0.470618 0.464344 -0.898880 0.474360 -0.912695 0.473894 0.475174 0.480814 -0.870309 0.469811 -0.876471 0.467666 -0.909878 0.466812 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2939 9.3955 9.4050 9.3963 8.8144 0.4668 0.4755 0.5278 0.5294 0.5357 8.8989 0.5256 8.9127 0.5261 0.5248 0.5192 8.8703 0.5302 8.8765 0.5323 8.9099 0.5332 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7061 -0.3955 -0.4050 -0.3963 -0.8144 0.5332 0.5245 0.4722 0.4706 0.4643 -0.8989 0.4744 -0.9127 0.4739 0.4752 0.4808 -0.8703 0.4698 -0.8765 0.4677 -0.9099 0.4668 3.6629 1.0096 0.9945 1.0027 1.8185 0.7348 0.7466 0.7615 0.7706 0.7684 1.6747 0.7990 1.6547 0.7605 0.7596 0.7961 1.6871 0.7707 1.6786 0.7831 1.6423 0.8066 3.6629 1.0096 0.9945 1.0027 1.8185 0.7348 0.7466 0.7615 0.7706 0.7684 1.6747 0.7990 1.6547 0.7605 0.7596 0.7961 1.6871 0.7707 1.6786 0.7831 1.6423 0.8066 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9550 0.9156 0.9518 0.7699 0.4837 0.5113 0.2450 0.2283 0.7639 0.7522 0.7696 0.6419 0.7591 0.1569 0.7595 0.6097 0.1851 0.7541 0.1513 0.7350 0.6561 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007620188 -781.662383687093 -7.20785 6.42966 -0.77818 -7.71498 6.99299 -0.72198 -6.53317 5.22181 -1.31136 1.68716 4.28841 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6356,.6038,.4038;-.6118,1.0619,.8142;1.4531,1.6981,.0953;1.2326,-.1628,1.3953;.5121,-.2353,-.8288;.0826,-1.1884,-.7507;.0885,.2441,-1.6358;1.9036,2.9604,-3.0719;-1.5503,-.2227,2.7883;-1.4027,-3.7941,1.8541;-.4791,.981,-2.8168;.047,1.8175,-2.8158;-.4848,-2.5082,-.7513;-1.1556,-2.546,-1.4432;-1.3745,1.2491,-2.581;-.9798,-2.6885,.0958;-1.2901,-1.0221,3.2606;-.3282,-.991,3.2384;1.1013,3.166,-2.5797;1.3387,2.9748,-1.6645;-1.8084,-3.0131,1.4662;-1.6365,-2.2959,2.1166; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 654.8749504742 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 2.056e-02 Time for diagonalization 0.009 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 0.020 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6356,.6038,.4038;-.6118,1.0619,.8142;1.4531,1.6981,.0953;1.2326,-.1628,1.3953;.5121,-.2353,-.8288;.0826,-1.1884,-.7507;.0885,.2441,-1.6358;1.9036,2.9604,-3.0719;-1.5503,-.2227,2.7883;-1.4027,-3.7941,1.8541;-.4791,.981,-2.8168;.047,1.8175,-2.8158;-.4848,-2.5082,-.7513;-1.1556,-2.546,-1.4432;-1.3745,1.2491,-2.581;-.9798,-2.6885,.0958;-1.2901,-1.0221,3.2606;-.3282,-.991,3.2384;1.1013,3.166,-2.5797;1.3387,2.9748,-1.6645;-1.8084,-3.0131,1.4662;-1.6365,-2.2959,2.1166; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1590 GEPOL Volume 1049.9180 GEPOL Surface-area 782.9062 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72529883 654.87495047 -1436.60024931 -2388.95000319 952.34975389 -0.06415397 -1558.64570954 776.92041071 2.00618453 45.999934839291 45.999934839291 91.999869678582 -49.232519098745 -4.184294416472 -53.416813515217 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6730 -681.6480 -681.6289 -531.1343 -530.5769 -530.5692 -530.5594 -530.5253 -530.2252 -192.2610 -35.6933 -34.3855 -34.3450 -31.4580 -30.7300 -30.6336 -30.4332 -30.2020 -29.9259 -17.7547 -17.3470 -16.3296 -16.2712 -16.1797 -16.1290 -15.9955 -15.9670 -15.3060 -15.0293 -13.5541 -13.0935 -13.0548 -13.0130 -12.7165 -12.4213 -12.3966 -12.2436 -11.9734 -11.8259 -11.5446 -11.3090 -10.4885 -10.3957 -10.3475 -10.3155 -10.1441 3.1761 3.5591 4.3319 4.8411 5.2080 5.8906 5.9938 6.9012 7.5111 7.8303 8.0965 8.4964 8.6681 9.3699 10.1916 10.6870 11.5191 12.9648 13.8915 14.9209 22.0649 22.3988 22.6210 23.1895 23.8776 24.0144 24.5863 25.0407 25.1898 25.4937 26.1449 26.1877 26.8388 27.1947 27.6775 27.7958 28.2995 28.8663 29.6171 29.8511 30.0706 30.8667 31.1804 31.2876 31.8583 31.9952 32.1686 32.2063 32.5248 32.7292 32.8990 33.4852 33.5430 33.8744 34.0721 34.6603 34.8483 36.0005 36.3196 36.7441 37.0592 37.2078 38.6595 39.1852 40.4009 40.7892 42.2442 45.0031 45.9231 46.4265 47.2047 47.5023 47.5814 47.8235 47.8792 47.9807 48.1661 48.1928 48.3331 48.3789 48.4594 48.6092 48.6841 48.8407 48.9755 49.0527 49.3185 49.3708 49.8184 51.8241 51.8735 52.5393 52.7597 52.9357 53.8740 55.5689 56.7361 60.5678 65.1231 65.4503 66.6178 66.9794 68.4172 68.7092 69.2097 69.6232 70.0378 72.5139 72.7487 74.1243 74.6257 76.0810 76.7411 80.5003 82.4032 87.7811 88.8785 89.1180 270.2952 687.2244 688.2725 691.9171 694.2945 696.0944 698.6610 890.3968 891.2395 899.0839 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.704818 -0.396838 -0.402089 -0.394907 -0.817060 0.533168 0.523611 0.472259 0.470186 0.464590 -0.898417 0.474139 -0.911810 0.474451 0.474906 0.481465 -0.870574 0.469773 -0.876583 0.467819 -0.909597 0.466692 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2952 9.3968 9.4021 9.3949 8.8171 0.4668 0.4764 0.5277 0.5298 0.5354 8.8984 0.5259 8.9118 0.5255 0.5251 0.5185 8.8706 0.5302 8.8766 0.5322 8.9096 0.5333 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7048 -0.3968 -0.4021 -0.3949 -0.8171 0.5332 0.5236 0.4723 0.4702 0.4646 -0.8984 0.4741 -0.9118 0.4745 0.4749 0.4815 -0.8706 0.4698 -0.8766 0.4678 -0.9096 0.4667 3.6644 1.0081 0.9987 1.0040 1.8150 0.7340 0.7475 0.7615 0.7710 0.7682 1.6754 0.7994 1.6563 0.7601 0.7597 0.7955 1.6864 0.7709 1.6787 0.7832 1.6425 0.8068 3.6644 1.0081 0.9987 1.0040 1.8150 0.7340 0.7475 0.7615 0.7710 0.7682 1.6754 0.7994 1.6563 0.7601 0.7597 0.7955 1.6864 0.7709 1.6787 0.7832 1.6425 0.8068 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9537 0.9192 0.9529 0.7679 0.4811 0.5116 0.2469 0.2290 0.7638 0.7529 0.7693 0.6416 0.7592 0.1577 0.7590 0.6094 0.1847 0.7540 0.1503 0.7344 0.6572 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007637679 -781.662690814634 -7.19083 6.41046 -0.78037 -7.51600 6.80835 -0.70765 -6.47127 5.17290 -1.29837 1.67198 4.24984 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6398,.6187,.4115;-.6034,1.0785,.8346;1.4562,1.7085,.0879;1.2423,-.1447,1.4008;.5072,-.2266,-.8174;.0749,-1.178,-.7354;.0879,.2502,-1.629;1.9066,2.9514,-3.0802;-1.5423,-.2333,2.7754;-1.4099,-3.8114,1.8495;-.472,.9765,-2.8169;.0528,1.8131,-2.822;-.4894,-2.5016,-.742;-1.1577,-2.5315,-1.4366;-1.3692,1.2453,-2.5913;-.9866,-2.6906,.102;-1.2889,-1.0323,3.2508;-.3264,-1.0094,3.2313;1.1023,3.1657,-2.5951;1.3313,2.983,-1.6763;-1.8194,-3.0288,1.4679;-1.6428,-2.3139,2.1194; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 654.3750697324 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 2.061e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6398,.6187,.4115;-.6034,1.0785,.8346;1.4562,1.7085,.0879;1.2423,-.1447,1.4008;.5072,-.2266,-.8174;.0749,-1.178,-.7354;.0879,.2502,-1.629;1.9066,2.9514,-3.0802;-1.5423,-.2333,2.7754;-1.4099,-3.8114,1.8495;-.472,.9765,-2.8169;.0528,1.8131,-2.822;-.4894,-2.5016,-.742;-1.1577,-2.5315,-1.4366;-1.3692,1.2453,-2.5913;-.9866,-2.6906,.102;-1.2889,-1.0323,3.2508;-.3264,-1.0094,3.2313;1.1023,3.1657,-2.5951;1.3313,2.983,-1.6763;-1.8194,-3.0288,1.4679;-1.6428,-2.3139,2.1194; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1591 GEPOL Volume 1050.3575 GEPOL Surface-area 783.0597 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72529437 654.37506973 -1436.10036410 -2387.94075024 951.84038614 -0.06435925 -1558.65013339 776.92483902 2.00617879 45.999940478089 45.999940478089 91.999880956177 -49.232959651492 -4.184317560394 -53.417277211886 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6827 -681.6472 -681.6298 -531.1238 -530.5835 -530.5708 -530.5670 -530.5260 -530.2276 -192.2635 -35.6979 -34.3874 -34.3527 -31.4465 -30.7348 -30.6354 -30.4327 -30.2056 -29.9237 -17.7533 -17.3384 -16.3365 -16.2772 -16.1856 -16.1354 -15.9980 -15.9705 -15.3078 -15.0359 -13.5480 -13.0914 -13.0550 -13.0134 -12.7137 -12.4187 -12.3986 -12.2464 -11.9746 -11.8293 -11.5480 -11.3051 -10.4901 -10.3960 -10.3508 -10.3179 -10.1415 3.1751 3.5584 4.3363 4.8427 5.2074 5.8898 5.9896 6.9006 7.4913 7.8435 8.1082 8.5051 8.6607 9.3650 10.1997 10.6737 11.4926 12.9712 13.9122 14.9315 22.0694 22.4019 22.6166 23.1901 23.8791 24.0215 24.5876 25.0419 25.1878 25.4972 26.1369 26.1931 26.8308 27.1826 27.6752 27.7640 28.3070 28.8519 29.6254 29.8573 30.0796 30.8750 31.1641 31.2883 31.8592 31.9853 32.1609 32.2121 32.5586 32.7265 32.8784 33.4748 33.5602 33.8529 34.0792 34.6622 34.8167 36.0093 36.3315 36.7392 37.0591 37.1858 38.6316 39.2624 40.4156 40.7969 42.2693 44.9899 45.9511 46.4259 47.2119 47.5050 47.5909 47.8245 47.8866 47.9878 48.1664 48.1941 48.3315 48.3744 48.4551 48.6014 48.6801 48.8390 48.9790 49.0523 49.3219 49.3626 49.8216 51.8023 51.8491 52.5470 52.7450 52.9370 53.8441 55.5463 56.7008 60.5263 65.1276 65.4310 66.5973 66.9986 68.4436 68.7244 69.2089 69.6257 70.0268 72.5122 72.7487 74.1587 74.6287 76.0787 76.7419 80.4447 82.3672 87.8012 88.9199 89.0839 270.2941 687.2394 688.2640 691.9157 694.2976 696.0728 698.6554 890.4042 891.2440 899.0885 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.705291 -0.397225 -0.401591 -0.394192 -0.817806 0.532721 0.523739 0.472455 0.470258 0.464570 -0.898644 0.474273 -0.911894 0.474380 0.475129 0.481071 -0.870785 0.469810 -0.876614 0.467953 -0.909608 0.466711 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2947 9.3972 9.4016 9.3942 8.8178 0.4673 0.4763 0.5275 0.5297 0.5354 8.8986 0.5257 8.9119 0.5256 0.5249 0.5189 8.8708 0.5302 8.8766 0.5320 8.9096 0.5333 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7053 -0.3972 -0.4016 -0.3942 -0.8178 0.5327 0.5237 0.4725 0.4703 0.4646 -0.8986 0.4743 -0.9119 0.4744 0.4751 0.4811 -0.8708 0.4698 -0.8766 0.4680 -0.9096 0.4667 3.6636 1.0079 0.9993 1.0047 1.8138 0.7345 0.7472 0.7613 0.7712 0.7683 1.6751 0.7994 1.6561 0.7601 0.7595 0.7960 1.6861 0.7708 1.6789 0.7830 1.6426 0.8067 3.6636 1.0079 0.9993 1.0047 1.8138 0.7345 0.7472 0.7613 0.7712 0.7683 1.6751 0.7994 1.6561 0.7601 0.7595 0.7960 1.6861 0.7708 1.6789 0.7830 1.6426 0.8067 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9528 0.9200 0.9542 0.7666 0.4819 0.5108 0.2465 0.2295 0.7636 0.7523 0.7694 0.6412 0.7590 0.1581 0.7590 0.6097 0.1850 0.7541 0.1503 0.7345 0.6572 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007629465 -781.662722157690 -7.23836 6.45562 -0.78274 -7.64343 6.92115 -0.72228 -6.53252 5.21716 -1.31536 1.69250 4.30199 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6497,.6415,.4264;-.5868,1.1044,.8719;1.464,1.7232,.0818;1.2585,-.1215,1.4099;.4988,-.2106,-.7986;.0619,-1.1595,-.7094;.0874,.2631,-1.6177;1.9055,2.9412,-3.0994;-1.5305,-.2531,2.7514;-1.4225,-3.8411,1.8437;-.457,.9686,-2.8189;.064,1.8071,-2.836;-.4972,-2.488,-.7242;-1.1593,-2.5074,-1.425;-1.3585,1.2367,-2.6085;-.9989,-2.6918,.1137;-1.2855,-1.0495,3.2343;-.3226,-1.0365,3.2195;1.1002,3.1672,-2.6216;1.3204,2.9968,-1.6986;-1.8393,-3.0572,1.471;-1.6593,-2.3442,2.1231; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 653.4719464175 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 2.067e-02 Time for diagonalization 0.009 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 0.022 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6497,.6415,.4264;-.5868,1.1044,.8719;1.464,1.7232,.0818;1.2585,-.1215,1.4099;.4988,-.2106,-.7986;.0619,-1.1595,-.7094;.0874,.2631,-1.6177;1.9055,2.9412,-3.0994;-1.5305,-.2531,2.7514;-1.4225,-3.8411,1.8437;-.457,.9686,-2.8189;.064,1.8071,-2.836;-.4972,-2.488,-.7242;-1.1593,-2.5074,-1.425;-1.3585,1.2367,-2.6085;-.9989,-2.6918,.1137;-1.2855,-1.0495,3.2343;-.3226,-1.0365,3.2195;1.1002,3.1672,-2.6216;1.3204,2.9968,-1.6986;-1.8393,-3.0572,1.471;-1.6593,-2.3442,2.1231; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1592 GEPOL Volume 1051.0501 GEPOL Surface-area 783.3162 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72519528 653.47194642 -1435.19714169 -2386.12702409 950.92988240 -0.06471399 -1558.64987949 776.92468421 2.00617886 45.999944987832 45.999944987832 91.999889975664 -49.232950912767 -4.184290440691 -53.417241353458 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6979 -681.6426 -681.6251 -531.1090 -530.5901 -530.5759 -530.5656 -530.5239 -530.2293 -192.2620 -35.7033 -34.4012 -34.3495 -31.4224 -30.7395 -30.6334 -30.4292 -30.2036 -29.9191 -17.7456 -17.3249 -16.3448 -16.2825 -16.1933 -16.1433 -16.0053 -15.9722 -15.3079 -15.0469 -13.5353 -13.0868 -13.0542 -13.0079 -12.7083 -12.4125 -12.3965 -12.2481 -11.9753 -11.8322 -11.5505 -11.2918 -10.4906 -10.3959 -10.3542 -10.3185 -10.1362 3.1729 3.5530 4.3440 4.8406 5.2039 5.8861 5.9780 6.9024 7.4559 7.8555 8.1295 8.5224 8.6466 9.3515 10.2219 10.6563 11.4505 12.9706 13.9662 14.9515 22.0776 22.4091 22.6170 23.1888 23.8786 24.0344 24.5874 25.0368 25.1861 25.4980 26.1187 26.2095 26.8141 27.1591 27.6618 27.7121 28.3096 28.8231 29.6438 29.8521 30.1052 30.8739 31.1432 31.2760 31.8602 31.9597 32.1417 32.2271 32.6098 32.7129 32.8545 33.4500 33.5884 33.8223 34.1038 34.6635 34.7761 36.0174 36.3523 36.7301 37.0699 37.1551 38.5777 39.3968 40.4359 40.8089 42.3000 44.9746 45.9778 46.4370 47.2243 47.5100 47.6076 47.8253 47.9028 48.0030 48.1651 48.2019 48.3305 48.3750 48.4457 48.5904 48.6726 48.8422 48.9933 49.0651 49.3190 49.3613 49.8367 51.7592 51.7966 52.5747 52.7208 52.9290 53.7860 55.5135 56.6549 60.4498 65.1372 65.3767 66.5836 67.0239 68.4563 68.7132 69.2007 69.6407 70.0062 72.5280 72.7431 74.2063 74.6129 76.0503 76.7505 80.3797 82.3077 87.8384 88.9588 89.0698 270.2937 687.2676 688.2470 691.9013 694.2939 696.0316 698.6505 890.4146 891.2711 899.1059 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.706367 -0.398779 -0.399786 -0.393155 -0.819803 0.532108 0.523870 0.472784 0.470236 0.464597 -0.898910 0.474511 -0.911927 0.474273 0.475368 0.480406 -0.871248 0.469774 -0.876064 0.468089 -0.909435 0.466723 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2936 9.3988 9.3998 9.3932 8.8198 0.4679 0.4761 0.5272 0.5298 0.5354 8.8989 0.5255 8.9119 0.5257 0.5246 0.5196 8.8712 0.5302 8.8761 0.5319 8.9094 0.5333 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7064 -0.3988 -0.3998 -0.3932 -0.8198 0.5321 0.5239 0.4728 0.4702 0.4646 -0.8989 0.4745 -0.9119 0.4743 0.4754 0.4804 -0.8712 0.4698 -0.8761 0.4681 -0.9094 0.4667 3.6620 1.0062 1.0015 1.0058 1.8108 0.7352 0.7469 0.7610 0.7718 0.7683 1.6747 0.7993 1.6557 0.7601 0.7592 0.7969 1.6851 0.7707 1.6799 0.7825 1.6430 0.8066 3.6620 1.0062 1.0015 1.0058 1.8108 0.7352 0.7469 0.7610 0.7718 0.7683 1.6747 0.7993 1.6557 0.7601 0.7592 0.7969 1.6851 0.7707 1.6799 0.7825 1.6430 0.8066 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9499 0.9234 0.9560 0.7641 0.4830 0.5091 0.2459 0.2308 0.7632 0.7513 0.7694 0.6402 0.7588 0.1590 0.7590 0.6102 0.1854 0.7544 0.1498 0.7353 0.6575 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007614530 -781.662724404854 -7.33659 6.54837 -0.78822 -7.82593 7.09102 -0.73491 -6.66329 5.30312 -1.36017 1.73535 4.41091 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6497,.6415,.4264;-.5868,1.1044,.8719;1.464,1.7232,.0818;1.2585,-.1215,1.4099;.4988,-.2106,-.7986;.0619,-1.1595,-.7094;.0874,.2631,-1.6177;1.9055,2.9412,-3.0994;-1.5305,-.2531,2.7514;-1.4225,-3.8411,1.8437;-.457,.9686,-2.8189;.064,1.8071,-2.836;-.4972,-2.488,-.7242;-1.1593,-2.5074,-1.425;-1.3585,1.2367,-2.6085;-.9989,-2.6918,.1137;-1.2855,-1.0495,3.2343;-.3226,-1.0365,3.2195;1.1002,3.1672,-2.6216;1.3204,2.9968,-1.6986;-1.8393,-3.0572,1.471;-1.6593,-2.3442,2.1231; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 653.4719464175 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 2.067e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.6497,.6415,.4264;-.5868,1.1044,.8719;1.464,1.7232,.0818;1.2585,-.1215,1.4099;.4988,-.2106,-.7986;.0619,-1.1595,-.7094;.0874,.2631,-1.6177;1.9055,2.9412,-3.0994;-1.5305,-.2531,2.7514;-1.4225,-3.8411,1.8437;-.457,.9686,-2.8189;.064,1.8071,-2.836;-.4972,-2.488,-.7242;-1.1593,-2.5074,-1.425;-1.3585,1.2367,-2.6085;-.9989,-2.6918,.1137;-1.2855,-1.0495,3.2343;-.3226,-1.0365,3.2195;1.1002,3.1672,-2.6216;1.3204,2.9968,-1.6986;-1.8393,-3.0572,1.471;-1.6593,-2.3442,2.1231; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1592 GEPOL Volume 1051.0501 GEPOL Surface-area 783.3162 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72518761 653.47194642 -1435.19713403 -2386.12617794 950.92904391 -0.06471437 -1558.64937183 776.92418422 2.00617950 45.999944994793 45.999944994793 91.999889989585 -49.232936006968 -4.184290489102 -53.417226496070 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7053 -681.6454 -681.6235 -531.0898 -530.5949 -530.5765 -530.5727 -530.5212 -530.2225 -192.2627 -35.7043 -34.4034 -34.3496 -31.4175 -30.7399 -30.6340 -30.4292 -30.2036 -29.9174 -17.7435 -17.3209 -16.3453 -16.2826 -16.1935 -16.1450 -16.0038 -15.9716 -15.3082 -15.0479 -13.5351 -13.0876 -13.0545 -13.0079 -12.7090 -12.4134 -12.3974 -12.2480 -11.9757 -11.8322 -11.5516 -11.2881 -10.4897 -10.3948 -10.3553 -10.3191 -10.1340 3.1729 3.5528 4.3440 4.8406 5.2042 5.8856 5.9779 6.9033 7.4555 7.8557 8.1298 8.5222 8.6466 9.3523 10.2233 10.6580 11.4523 12.9705 13.9662 14.9513 22.0786 22.4093 22.6169 23.1894 23.8791 24.0351 24.5881 25.0364 25.1861 25.4984 26.1181 26.2100 26.8138 27.1593 27.6621 27.7123 28.3100 28.8231 29.6436 29.8518 30.1054 30.8734 31.1430 31.2759 31.8603 31.9607 32.1416 32.2275 32.6095 32.7125 32.8544 33.4501 33.5880 33.8232 34.1041 34.6628 34.7761 36.0177 36.3518 36.7297 37.0699 37.1545 38.5774 39.3967 40.4358 40.8101 42.3014 44.9751 45.9777 46.4370 47.2238 47.5111 47.6075 47.8251 47.9039 48.0032 48.1663 48.2036 48.3309 48.3735 48.4468 48.5913 48.6731 48.8422 48.9922 49.0642 49.3188 49.3616 49.8377 51.7588 51.7974 52.5766 52.7220 52.9290 53.7866 55.5133 56.6558 60.4521 65.1358 65.3763 66.5840 67.0241 68.4555 68.7144 69.2011 69.6410 70.0067 72.5265 72.7428 74.2053 74.6140 76.0515 76.7534 80.3830 82.3101 87.8381 88.9582 89.0691 270.2933 687.2671 688.2455 691.9025 694.2942 696.0342 698.6623 890.4139 891.2664 899.1039 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.706334 -0.398768 -0.399852 -0.393179 -0.819523 0.532032 0.523807 0.472787 0.470272 0.464562 -0.898989 0.474538 -0.911915 0.474259 0.475395 0.480377 -0.871345 0.469812 -0.876064 0.468104 -0.909346 0.466702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2937 9.3988 9.3999 9.3932 8.8195 0.4680 0.4762 0.5272 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0.7544 0.1498 0.7353 0.6575 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 21 18 19 20 21 -0.007614530 -781.662716739982 -7.33659 6.54844 -0.78814 -7.82593 7.09113 -0.73480 -6.66329 5.30305 -1.36024 1.73532 4.41084