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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0993,-.9113,-.4764;-.5988,-1.5072,.5774;.6486,.3445,.0093;1.1728,-1.7268,-.8457;-.8034,-.6577,-1.5716;-1.9742,.2848,-1.261;1.8825,.4457,.9449;4.5974,-1.4941,.4413;-.7318,2.9439,-.2994;-4.1741,-.7118,1.1288;2.705,.4321,1.5179;2.4231,.4359,2.4485;-2.7398,.8994,-.9677;-2.322,1.8231,-.7972;3.2205,-.5019,1.3093;-3.0755,.5322,-.0681;-1.649,3.1519,-.5238;-1.5872,3.6517,-1.348;3.8079,-1.6753,.9733;3.1865,-2.1044,.3665;-3.4844,-.0517,1.2747;-2.7153,-.5691,1.5489;-.3495,-.3379,-2.3617; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.7203249203 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 2.110e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.035 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0993,-.9113,-.4764;-.5988,-1.5072,.5774;.6486,.3445,.0093;1.1728,-1.7268,-.8457;-.8034,-.6577,-1.5716;-1.9742,.2848,-1.261;1.8825,.4457,.9449;4.5974,-1.4941,.4413;-.7318,2.9439,-.2994;-4.1741,-.7118,1.1288;2.705,.4321,1.5179;2.4231,.4359,2.4485;-2.7398,.8994,-.9677;-2.322,1.8231,-.7972;3.2205,-.5019,1.3093;-3.0755,.5322,-.0681;-1.649,3.1519,-.5238;-1.5872,3.6517,-1.348;3.8079,-1.6753,.9733;3.1865,-2.1044,.3665;-3.4844,-.0517,1.2747;-2.7153,-.5691,1.5489;-.3495,-.3379,-2.3617; 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 1611 GEPOL Volume 1054.5747 GEPOL Surface-area 793.7521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16318513 665.72032492 -1447.88351005 -2396.51332203 948.62981198 -0.15204774 -1559.33323369 777.17004856 2.00642477 45.999970310922 45.999970310922 91.999940621845 -49.253300729800 -4.186181140989 -53.439481870789 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.1087 -681.6646 -681.6217 -532.4850 -531.7454 -531.6200 -531.1053 -531.0924 -530.4450 -192.1867 -35.7191 -34.5371 -34.3219 -32.8049 -32.2087 -31.4566 -31.0400 -30.8671 -30.2007 -18.2232 -17.9141 -17.4108 -17.3922 -17.2149 -17.0331 -16.5888 -16.5621 -16.0774 -15.3693 -15.1384 -13.9985 -13.7790 -13.3629 -13.0499 -12.9752 -12.8520 -12.8042 -12.5710 -12.2280 -12.0361 -11.6705 -11.4337 -11.3385 -11.0039 -10.7901 -10.3475 2.9264 3.2547 3.7993 4.2674 4.5200 5.6096 5.7031 5.8308 6.7049 6.8540 7.6516 7.9759 8.9939 9.0236 9.5791 9.7469 10.3000 12.1364 12.7424 13.5339 14.6911 20.8281 21.2528 21.6168 22.0771 22.5531 23.0237 23.4691 23.5976 24.1355 24.8297 25.3822 25.5705 25.6951 26.1283 26.5964 27.2011 27.2552 27.6610 28.0747 28.6024 29.6294 29.7579 30.2146 30.7392 30.9060 31.2161 31.6733 31.8500 32.0534 32.2952 32.6917 33.1173 33.2996 33.4714 33.7241 34.5899 34.6747 35.6453 36.0111 36.2882 36.8552 37.1032 37.5300 38.8986 39.1972 40.1228 40.3879 42.7764 44.6377 45.5918 45.9072 46.2227 46.3569 46.5044 46.6300 47.1678 47.2091 47.3597 47.4486 47.7726 47.8125 47.9849 48.1631 48.4503 48.6116 48.7038 48.9199 49.0903 49.3096 49.6236 50.1192 51.1479 52.1822 52.3751 52.8337 54.1009 56.2400 62.6168 64.4606 64.6068 64.8831 65.1524 66.3848 67.1868 68.0655 70.3039 71.6539 71.9968 72.1039 72.5429 73.7028 76.0929 77.8927 78.1383 79.7615 83.3882 86.4546 88.6109 88.7783 270.2243 687.4367 688.4586 690.8940 694.2839 696.0157 697.8608 889.6616 890.8131 898.1362 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711241 -0.400018 -0.438679 -0.402930 -0.753860 0.525981 0.532168 0.503309 0.485907 0.487815 -0.837409 0.528180 -0.894943 0.511664 0.534816 0.511425 -0.855719 0.488425 -0.847740 0.497439 -0.858379 0.482847 0.488460 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2888 9.4000 9.4387 9.4029 8.7539 0.4740 0.4678 0.4967 0.5141 0.5122 8.8374 0.4718 8.8949 0.4883 0.4652 0.4886 8.8557 0.5116 8.8477 0.5026 8.8584 0.5172 0.5115 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 1.0000 0.7112 -0.4000 -0.4387 -0.4029 -0.7539 0.5260 0.5322 0.5033 0.4859 0.4878 -0.8374 0.5282 -0.8949 0.5117 0.5348 0.5114 -0.8557 0.4884 -0.8477 0.4974 -0.8584 0.4828 0.4885 3.6368 0.9995 0.9659 0.9985 1.8962 0.7488 0.7394 0.7333 0.7514 0.7472 1.7881 0.7110 1.7035 0.7638 0.7266 0.7636 1.7269 0.7465 1.7531 0.7499 1.7241 0.7604 0.7425 3.6368 0.9995 0.9659 0.9985 1.8962 0.7488 0.7394 0.7333 0.7514 0.7472 1.7881 0.7110 1.7035 0.7638 0.7266 0.7636 1.7269 0.7465 1.7531 0.7499 1.7241 0.7604 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9456 0.7609 0.9328 0.9229 0.1548 0.2025 0.7324 0.5390 0.5793 0.7332 0.7453 0.7480 0.7097 0.4523 0.5462 0.5471 0.2171 0.2757 0.2173 0.7471 0.7180 0.7378 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007765838 -782.099979128614 -2.16839 4.13071 1.96233 8.84559 -6.92280 1.92279 2.37593 -1.87426 0.50168 2.79277 7.09865 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0996,-.9102,-.4752;-.5914,-1.5087,.5773;.6407,.345,.012;1.1772,-1.7144,-.853;-.8089,-.6631,-1.5685;-1.9768,.2793,-1.2571;1.8717,.436,.9538;4.5974,-1.4948,.4453;-.7276,2.9476,-.2986;-4.1769,-.7115,1.1173;2.7031,.4354,1.5107;2.4334,.4388,2.4431;-2.7366,.9001,-.9662;-2.315,1.8217,-.7978;3.2245,-.4953,1.2989;-3.075,.5372,-.0675;-1.6444,3.1514,-.5207;-1.5878,3.6497,-1.3449;3.8093,-1.6732,.9763;3.1939,-2.1142,.3732;-3.4889,-.0526,1.2702;-2.7222,-.568,1.5504;-.3603,-.34,-2.3589; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 666.1427132013 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 2.102e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0996,-.9102,-.4752;-.5914,-1.5087,.5773;.6407,.345,.012;1.1772,-1.7144,-.853;-.8089,-.6631,-1.5685;-1.9768,.2793,-1.2571;1.8717,.436,.9538;4.5974,-1.4948,.4453;-.7276,2.9476,-.2986;-4.1769,-.7115,1.1173;2.7031,.4354,1.5107;2.4334,.4388,2.4431;-2.7366,.9001,-.9662;-2.315,1.8217,-.7978;3.2245,-.4953,1.2989;-3.075,.5372,-.0675;-1.6444,3.1514,-.5207;-1.5878,3.6497,-1.3449;3.8093,-1.6732,.9763;3.1939,-2.1142,.3732;-3.4889,-.0526,1.2702;-2.7222,-.568,1.5504;-.3603,-.34,-2.3589; 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 1614 GEPOL Volume 1054.1732 GEPOL Surface-area 794.1891 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16326544 666.14271320 -1448.30597865 -2397.34211332 949.03613467 -0.15207979 -1559.37056918 777.20730374 2.00637663 45.999968159452 45.999968159452 91.999936318903 -49.258470779729 -4.186710550092 -53.445181329821 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.1024 -681.6524 -681.6186 -532.4799 -531.7286 -531.6093 -531.0894 -531.0789 -530.4354 -192.1595 -35.7381 -34.5407 -34.3349 -32.8254 -32.2201 -31.4770 -31.0499 -30.8762 -30.1956 -18.2298 -17.9226 -17.4238 -17.4021 -17.2181 -17.0486 -16.6054 -16.5795 -16.0868 -15.3727 -15.1525 -14.0147 -13.7806 -13.3646 -13.0539 -12.9725 -12.8537 -12.8137 -12.5682 -12.2232 -12.0375 -11.6684 -11.4368 -11.3327 -11.0029 -10.7887 -10.3396 2.9395 3.2661 3.8099 4.2868 4.5378 5.6231 5.7201 5.8443 6.7307 6.8756 7.6410 8.0003 9.0047 9.0393 9.6270 9.7828 10.3282 12.1705 12.7669 13.5483 14.7543 20.8515 21.2493 21.6126 22.1004 22.5616 23.0284 23.4895 23.6001 24.1426 24.8344 25.3682 25.5997 25.7026 26.1429 26.6075 27.2037 27.2788 27.6965 28.0813 28.6106 29.6423 29.7368 30.2316 30.7368 30.8966 31.2249 31.6814 31.8767 32.0709 32.2794 32.6925 33.1206 33.3294 33.5019 33.7424 34.5808 34.6707 35.6769 36.0487 36.2724 36.8639 37.1438 37.5208 38.8657 39.1764 40.0784 40.4067 42.8029 44.6641 45.6198 45.8946 46.2521 46.3698 46.5048 46.6470 47.1407 47.2117 47.3613 47.4412 47.7682 47.8078 48.0003 48.1949 48.4497 48.6209 48.7669 49.0017 49.0936 49.3350 49.6426 50.1096 51.1502 52.1949 52.4107 52.8559 54.1413 56.2690 62.6072 64.5114 64.6500 64.9342 65.2621 66.4838 67.2697 68.1592 70.3561 71.7270 72.0665 72.1616 72.5972 73.7501 76.1237 77.9551 78.2614 79.7712 83.4219 86.5592 88.7733 88.7889 270.3175 687.4612 688.4866 690.9112 694.3000 696.0565 697.8963 889.7747 890.8546 898.2320 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.707713 -0.397632 -0.437245 -0.402558 -0.754876 0.525879 0.532432 0.503119 0.485800 0.487767 -0.837166 0.527810 -0.894900 0.511649 0.534854 0.511475 -0.855625 0.488303 -0.847150 0.497695 -0.858352 0.483036 0.487971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2923 9.3976 9.4372 9.4026 8.7549 0.4741 0.4676 0.4969 0.5142 0.5122 8.8372 0.4722 8.8949 0.4884 0.4651 0.4885 8.8556 0.5117 8.8472 0.5023 8.8584 0.5170 0.5120 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 1.0000 0.7077 -0.3976 -0.4372 -0.4026 -0.7549 0.5259 0.5324 0.5031 0.4858 0.4878 -0.8372 0.5278 -0.8949 0.5116 0.5349 0.5115 -0.8556 0.4883 -0.8472 0.4977 -0.8584 0.4830 0.4880 3.6420 1.0024 0.9675 0.9986 1.8948 0.7492 0.7391 0.7334 0.7515 0.7472 1.7883 0.7114 1.7031 0.7640 0.7267 0.7636 1.7270 0.7466 1.7540 0.7494 1.7239 0.7600 0.7429 3.6420 1.0024 0.9675 0.9986 1.8948 0.7492 0.7391 0.7334 0.7515 0.7472 1.7883 0.7114 1.7031 0.7640 0.7267 0.7636 1.7270 0.7466 1.7540 0.7494 1.7239 0.7600 0.7429 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9496 0.7630 0.9342 0.9206 0.1548 0.2034 0.7328 0.5385 0.5792 0.7334 0.7454 0.7480 0.7103 0.4521 0.5463 0.5475 0.2171 0.2759 0.2170 0.7472 0.7186 0.7381 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007769461 -782.100082638058 -2.17481 4.14501 1.97020 8.81326 -6.91170 1.90156 2.38795 -1.86766 0.52029 2.78717 7.08442 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.099,-.9112,-.4705;-.5834,-1.5188,.5773;.6256,.3443,.021;1.1845,-1.698,-.8593;-.8167,-.6731,-1.563;-1.974,.2782,-1.2517;1.8675,.4345,.9532;4.6007,-1.4877,.4466;-.7189,2.954,-.2968;-4.1849,-.7117,1.1008;2.7049,.4373,1.4984;2.4433,.4529,2.4319;-2.7309,.9029,-.9644;-2.3083,1.8218,-.7889;3.2152,-.5024,1.2963;-3.0779,.5374,-.0715;-1.6362,3.153,-.5164;-1.5866,3.6478,-1.3423;3.8159,-1.6719,.9779;3.2086,-2.1286,.379;-3.4994,-.0534,1.2634;-2.7352,-.566,1.5531;-.374,-.3453,-2.3539; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 666.3638399747 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 2.094e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.060 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.099,-.9112,-.4705;-.5834,-1.5188,.5773;.6256,.3443,.021;1.1845,-1.698,-.8593;-.8167,-.6731,-1.563;-1.974,.2782,-1.2517;1.8675,.4345,.9532;4.6007,-1.4877,.4466;-.7189,2.954,-.2968;-4.1849,-.7117,1.1008;2.7049,.4373,1.4984;2.4433,.4529,2.4319;-2.7309,.9029,-.9644;-2.3083,1.8218,-.7889;3.2152,-.5024,1.2963;-3.0779,.5374,-.0715;-1.6362,3.153,-.5164;-1.5866,3.6478,-1.3423;3.8159,-1.6719,.9779;3.2086,-2.1286,.379;-3.4994,-.0534,1.2634;-2.7352,-.566,1.5531;-.374,-.3453,-2.3539; 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 1617 GEPOL Volume 1054.6872 GEPOL Surface-area 795.5500 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16326054 666.36383997 -1448.52710051 -2397.78226948 949.25516896 -0.15227317 -1559.40321248 777.23995194 2.00633435 45.999968642374 45.999968642374 91.999937284748 -49.262504849339 -4.187101379752 -53.449606229091 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.1019 -681.6400 -681.6204 -532.4859 -531.7209 -531.6097 -531.0811 -531.0743 -530.4251 -192.1372 -35.7584 -34.5473 -34.3483 -32.8449 -32.2302 -31.4938 -31.0546 -30.8814 -30.1817 -18.2326 -17.9286 -17.4393 -17.4088 -17.2171 -17.0622 -16.6194 -16.5958 -16.0942 -15.3794 -15.1668 -14.0249 -13.7771 -13.3686 -13.0585 -12.9697 -12.8584 -12.8234 -12.5650 -12.2196 -12.0410 -11.6676 -11.4426 -11.3228 -11.0020 -10.7876 -10.3308 2.9477 3.2716 3.8141 4.2956 4.5524 5.6298 5.7308 5.8512 6.7504 6.8859 7.6269 8.0192 9.0261 9.0449 9.6387 9.8024 10.3561 12.2237 12.7550 13.5641 14.8115 20.8776 21.2539 21.6261 22.1228 22.5735 23.0192 23.5064 23.6102 24.1496 24.8374 25.3651 25.6167 25.7047 26.1456 26.5955 27.1956 27.2927 27.7012 28.0874 28.6157 29.6543 29.7058 30.2531 30.7443 30.9194 31.2276 31.6687 31.9003 32.0717 32.2587 32.6965 33.1060 33.3382 33.5364 33.7646 34.5711 34.6561 35.7257 36.0786 36.2677 36.8603 37.1873 37.5115 38.7939 39.1271 40.0039 40.3993 42.7909 44.6931 45.6394 45.8917 46.2542 46.3920 46.5033 46.6578 47.1519 47.2117 47.3673 47.4284 47.7656 47.7997 48.0149 48.2061 48.4320 48.6185 48.8296 49.0876 49.1136 49.3584 49.6641 50.1186 51.1673 52.2098 52.3971 52.8602 54.1910 56.2928 62.5554 64.5297 64.6745 64.9655 65.3839 66.5720 67.3479 68.2659 70.3969 71.7654 72.1131 72.1995 72.6375 73.7658 76.1400 77.9910 78.3507 79.7521 83.4324 86.6609 88.7860 88.9329 270.4025 687.4681 688.4674 690.9082 694.3124 696.1411 697.9301 889.8730 890.8980 898.3259 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704360 -0.394709 -0.435396 -0.402566 -0.756770 0.525685 0.532493 0.503181 0.485735 0.487785 -0.836862 0.527548 -0.895045 0.511744 0.535196 0.511435 -0.855791 0.488207 -0.846673 0.498046 -0.858380 0.483420 0.487357 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2956 9.3947 9.4354 9.4026 8.7568 0.4743 0.4675 0.4968 0.5143 0.5122 8.8369 0.4725 8.8950 0.4883 0.4648 0.4886 8.8558 0.5118 8.8467 0.5020 8.8584 0.5166 0.5126 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 1.0000 0.7044 -0.3947 -0.4354 -0.4026 -0.7568 0.5257 0.5325 0.5032 0.4857 0.4878 -0.8369 0.5275 -0.8950 0.5117 0.5352 0.5114 -0.8558 0.4882 -0.8467 0.4980 -0.8584 0.4834 0.4874 3.6473 1.0059 0.9699 0.9982 1.8924 0.7496 0.7391 0.7333 0.7516 0.7472 1.7889 0.7116 1.7025 0.7641 0.7261 0.7638 1.7267 0.7467 1.7544 0.7485 1.7238 0.7592 0.7434 3.6473 1.0059 0.9699 0.9982 1.8924 0.7496 0.7391 0.7333 0.7516 0.7472 1.7889 0.7116 1.7025 0.7641 0.7261 0.7638 1.7267 0.7467 1.7544 0.7485 1.7238 0.7592 0.7434 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9548 0.7663 0.9352 0.9163 0.1542 0.2051 0.7334 0.5373 0.5800 0.7333 0.7455 0.7479 0.7107 0.4516 0.5466 0.5480 0.2167 0.2757 0.2167 0.7473 0.7194 0.7386 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007769169 -782.100151459746 -2.18116 4.15345 1.97229 8.80506 -6.90950 1.89556 2.38034 -1.83802 0.54232 2.78876 7.08847 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0978,-.9146,-.4664;-.5804,-1.5324,.5766;.6124,.3428,.029;1.1909,-1.6888,-.8598;-.8217,-.6812,-1.5594;-1.9731,.275,-1.2477;1.8646,.4361,.9511;4.6048,-1.4906,.4506;-.7117,2.9593,-.2941;-4.1937,-.7141,1.0861;2.706,.442,1.4894;2.4511,.4549,2.4251;-2.7269,.9053,-.9624;-2.3012,1.8225,-.7883;3.223,-.4937,1.2825;-3.078,.5431,-.07;-1.6303,3.155,-.5122;-1.5848,3.6501,-1.3383;3.8173,-1.6693,.9806;3.2134,-2.133,.3839;-3.511,-.0552,1.2591;-2.7484,-.5665,1.5555;-.3815,-.3505,-2.3506; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 666.2353916690 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 2.097e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.030 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0978,-.9146,-.4664;-.5804,-1.5324,.5766;.6124,.3428,.029;1.1909,-1.6888,-.8598;-.8217,-.6812,-1.5594;-1.9731,.275,-1.2477;1.8646,.4361,.9511;4.6048,-1.4906,.4506;-.7117,2.9593,-.2941;-4.1937,-.7141,1.0861;2.706,.442,1.4894;2.4511,.4549,2.4251;-2.7269,.9053,-.9624;-2.3012,1.8225,-.7883;3.223,-.4937,1.2825;-3.078,.5431,-.07;-1.6303,3.155,-.5122;-1.5848,3.6501,-1.3383;3.8173,-1.6693,.9806;3.2134,-2.133,.3839;-3.511,-.0552,1.2591;-2.7484,-.5665,1.5555;-.3815,-.3505,-2.3506; 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 1618 GEPOL Volume 1055.3583 GEPOL Surface-area 796.7534 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16322867 666.23539167 -1448.39862034 -2397.54552789 949.14690755 -0.15241336 -1559.40499182 777.24176315 2.00633196 45.999967732765 45.999967732765 91.999935465530 -49.262513167659 -4.187069199776 -53.449582367435 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.1061 -681.6358 -681.6238 -532.4863 -531.7257 -531.6222 -531.0838 -531.0763 -530.4224 -192.1367 -35.7645 -34.5516 -34.3513 -32.8426 -32.2291 -31.4997 -31.0502 -30.8780 -30.1697 -18.2294 -17.9264 -17.4440 -17.4074 -17.2128 -17.0659 -16.6194 -16.5974 -16.0941 -15.3817 -15.1698 -14.0321 -13.7708 -13.3702 -13.0583 -12.9654 -12.8585 -12.8217 -12.5633 -12.2190 -12.0430 -11.6685 -11.4465 -11.3188 -11.0016 -10.7867 -10.3265 2.9464 3.2690 3.8094 4.2937 4.5526 5.6264 5.7297 5.8476 6.7510 6.8809 7.6161 8.0191 9.0190 9.0374 9.6391 9.8064 10.3566 12.2468 12.7259 13.5637 14.8192 20.9067 21.2653 21.6104 22.1374 22.5796 23.0174 23.5082 23.6066 24.1568 24.8357 25.3537 25.6099 25.7029 26.1383 26.6034 27.1884 27.2929 27.6946 28.0891 28.6079 29.6566 29.6866 30.2633 30.7453 30.9265 31.2253 31.6598 31.9135 32.0721 32.2547 32.6931 33.0980 33.3378 33.5535 33.7624 34.5654 34.6642 35.7369 36.0965 36.2528 36.8365 37.2094 37.4859 38.7167 39.1028 39.9825 40.3894 42.7575 44.6988 45.6477 45.8835 46.2389 46.3929 46.5045 46.6489 47.1294 47.2127 47.3733 47.4224 47.7657 47.7983 48.0199 48.2034 48.4343 48.6199 48.8428 49.0858 49.1617 49.3769 49.6775 50.1124 51.1499 52.2060 52.3921 52.8608 54.2114 56.2912 62.4898 64.5359 64.6669 64.9591 65.4141 66.6011 67.3582 68.2422 70.3929 71.7559 72.1090 72.2004 72.6244 73.7411 76.1588 77.9654 78.3455 79.7430 83.4063 86.7039 88.7781 88.9585 270.4031 687.4531 688.4620 690.8890 694.3090 696.1420 697.9296 889.8951 890.9082 898.3513 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704111 -0.393707 -0.434567 -0.402934 -0.758067 0.525633 0.532667 0.503388 0.485742 0.487809 -0.837150 0.527584 -0.895313 0.511747 0.535298 0.511492 -0.855995 0.488189 -0.846540 0.498294 -0.858427 0.483702 0.487044 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2959 9.3937 9.4346 9.4029 8.7581 0.4744 0.4673 0.4966 0.5143 0.5122 8.8372 0.4724 8.8953 0.4883 0.4647 0.4885 8.8560 0.5118 8.8465 0.5017 8.8584 0.5163 0.5130 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 1.0000 0.7041 -0.3937 -0.4346 -0.4029 -0.7581 0.5256 0.5327 0.5034 0.4857 0.4878 -0.8372 0.5276 -0.8953 0.5117 0.5353 0.5115 -0.8560 0.4882 -0.8465 0.4983 -0.8584 0.4837 0.4870 3.6481 1.0072 0.9712 0.9977 1.8909 0.7497 0.7389 0.7330 0.7516 0.7472 1.7883 0.7115 1.7020 0.7642 0.7260 0.7638 1.7264 0.7467 1.7550 0.7482 1.7237 0.7585 0.7436 3.6481 1.0072 0.9712 0.9977 1.8909 0.7497 0.7389 0.7330 0.7516 0.7472 1.7883 0.7115 1.7020 0.7642 0.7260 0.7638 1.7264 0.7467 1.7550 0.7482 1.7237 0.7585 0.7436 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9572 0.7681 0.9350 0.9133 0.1537 0.2063 0.7337 0.5362 0.5803 0.7331 0.7455 0.7478 0.7107 0.4507 0.5468 0.5484 0.2165 0.2765 0.2163 0.7473 0.7195 0.7389 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007764925 -782.100179448602 -2.16109 4.15902 1.99793 8.82587 -6.92890 1.89697 2.35368 -1.81594 0.53775 2.80702 7.13488 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0958,-.9197,-.4612;-.5807,-1.5493,.5762;.5982,.3403,.0384;1.1976,-1.6824,-.855;-.8253,-.6894,-1.5558;-1.9702,.2723,-1.2437;1.8618,.4377,.9492;4.6097,-1.4898,.4504;-.7031,2.9655,-.2914;-4.2061,-.7166,1.0694;2.7094,.4462,1.4778;2.4646,.4661,2.4169;-2.7217,.9082,-.9601;-2.2929,1.8235,-.7849;3.2257,-.4913,1.2732;-3.0796,.5471,-.0699;-1.6233,3.1582,-.5073;-1.5817,3.6544,-1.3332;3.8209,-1.6663,.9804;3.2189,-2.1357,.3863;-3.5267,-.057,1.2538;-2.7666,-.568,1.5582;-.3857,-.3578,-2.3473; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.9209507163 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 2.101e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0958,-.9197,-.4612;-.5807,-1.5493,.5762;.5982,.3403,.0384;1.1976,-1.6824,-.855;-.8253,-.6894,-1.5558;-1.9702,.2723,-1.2437;1.8618,.4377,.9492;4.6097,-1.4898,.4504;-.7031,2.9655,-.2914;-4.2061,-.7166,1.0694;2.7094,.4462,1.4778;2.4646,.4661,2.4169;-2.7217,.9082,-.9601;-2.2929,1.8235,-.7849;3.2257,-.4913,1.2732;-3.0796,.5471,-.0699;-1.6233,3.1582,-.5073;-1.5817,3.6544,-1.3332;3.8209,-1.6663,.9804;3.2189,-2.1357,.3863;-3.5267,-.057,1.2538;-2.7666,-.568,1.5582;-.3857,-.3578,-2.3473; 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 1619 GEPOL Volume 1056.4014 GEPOL Surface-area 798.0841 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16316230 665.92095072 -1448.08411302 -2396.94472410 948.86061108 -0.15252785 -1559.39362874 777.23046644 2.00634650 45.999968528622 45.999968528622 91.999937057244 -49.260978011420 -4.186877876000 -53.447855887420 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.1095 -681.6361 -681.6237 -532.4872 -531.7310 -531.6304 -531.0842 -531.0783 -530.4249 -192.1443 -35.7621 -34.5518 -34.3480 -32.8341 -32.2220 -31.5010 -31.0430 -30.8722 -30.1623 -18.2208 -17.9191 -17.4457 -17.4025 -17.2075 -17.0689 -16.6130 -16.5923 -16.0910 -15.3806 -15.1652 -14.0321 -13.7622 -13.3709 -13.0544 -12.9621 -12.8569 -12.8190 -12.5603 -12.2176 -12.0419 -11.6683 -11.4504 -11.3176 -11.0007 -10.7848 -10.3272 2.9441 3.2650 3.8026 4.2874 4.5479 5.6213 5.7252 5.8416 6.7433 6.8686 7.6012 8.0077 9.0047 9.0425 9.6276 9.8020 10.3479 12.2576 12.6879 13.5530 14.8036 20.9284 21.2827 21.6134 22.1615 22.5826 23.0083 23.5036 23.6017 24.1576 24.8338 25.3433 25.5962 25.7013 26.1330 26.5936 27.1867 27.2846 27.6785 28.0876 28.5969 29.6565 29.6661 30.2707 30.7439 30.9348 31.2171 31.6491 31.9241 32.0680 32.2516 32.6925 33.0921 33.3409 33.5670 33.7668 34.5682 34.6554 35.7520 36.1038 36.2393 36.7995 37.2261 37.4608 38.6217 39.0767 39.9589 40.3685 42.7125 44.6889 45.6557 45.8866 46.2114 46.3869 46.5050 46.6318 47.1249 47.2103 47.3764 47.4130 47.7687 47.7996 48.0191 48.1878 48.4375 48.6154 48.8373 49.0795 49.1844 49.3896 49.6943 50.1173 51.1257 52.1990 52.3756 52.8549 54.2198 56.2834 62.4223 64.5286 64.6527 64.9435 65.3939 66.6130 67.3539 68.2305 70.3777 71.7316 72.0923 72.1896 72.5983 73.7031 76.1404 77.9167 78.3044 79.7236 83.3654 86.7142 88.7694 88.9240 270.3689 687.4324 688.4530 690.8645 694.2993 696.1665 697.9217 889.8798 890.9054 898.3454 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705260 -0.393804 -0.434266 -0.403413 -0.759056 0.525711 0.532721 0.503649 0.485694 0.487787 -0.837572 0.527586 -0.895622 0.511750 0.535435 0.511510 -0.856111 0.488122 -0.846386 0.498496 -0.858334 0.483909 0.486934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2947 9.3938 9.4343 9.4034 8.7591 0.4743 0.4673 0.4964 0.5143 0.5122 8.8376 0.4724 8.8956 0.4882 0.4646 0.4885 8.8561 0.5119 8.8464 0.5015 8.8583 0.5161 0.5131 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 1.0000 0.7053 -0.3938 -0.4343 -0.4034 -0.7591 0.5257 0.5327 0.5036 0.4857 0.4878 -0.8376 0.5276 -0.8956 0.5118 0.5354 0.5115 -0.8561 0.4881 -0.8464 0.4985 -0.8583 0.4839 0.4869 3.6469 1.0070 0.9718 0.9973 1.8898 0.7496 0.7388 0.7328 0.7516 0.7472 1.7876 0.7115 1.7015 0.7643 0.7257 0.7638 1.7262 0.7467 1.7553 0.7480 1.7238 0.7580 0.7437 3.6469 1.0070 0.9718 0.9973 1.8898 0.7496 0.7388 0.7328 0.7516 0.7472 1.7876 0.7115 1.7015 0.7643 0.7257 0.7638 1.7262 0.7467 1.7553 0.7480 1.7238 0.7580 0.7437 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9581 0.7691 0.9344 0.9109 0.1531 0.2073 0.7338 0.5350 0.5807 0.7329 0.7456 0.7478 0.7107 0.4496 0.5470 0.5487 0.2163 0.2772 0.2160 0.7473 0.7194 0.7394 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007757264 -782.100185011470 -2.13459 4.15580 2.02121 8.86740 -6.96005 1.90735 2.31511 -1.78437 0.53074 2.82930 7.19151 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0958,-.9197,-.4612;-.5807,-1.5493,.5762;.5982,.3403,.0384;1.1976,-1.6824,-.855;-.8253,-.6894,-1.5558;-1.9702,.2723,-1.2437;1.8618,.4377,.9492;4.6097,-1.4898,.4504;-.7031,2.9655,-.2914;-4.2061,-.7166,1.0694;2.7094,.4462,1.4778;2.4646,.4661,2.4169;-2.7217,.9082,-.9601;-2.2929,1.8235,-.7849;3.2257,-.4913,1.2732;-3.0796,.5471,-.0699;-1.6233,3.1582,-.5073;-1.5817,3.6544,-1.3332;3.8209,-1.6663,.9804;3.2189,-2.1357,.3863;-3.5267,-.057,1.2538;-2.7666,-.568,1.5582;-.3857,-.3578,-2.3473; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.9209507163 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 2.101e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0958,-.9197,-.4612;-.5807,-1.5493,.5762;.5982,.3403,.0384;1.1976,-1.6824,-.855;-.8253,-.6894,-1.5558;-1.9702,.2723,-1.2437;1.8618,.4377,.9492;4.6097,-1.4898,.4504;-.7031,2.9655,-.2914;-4.2061,-.7166,1.0694;2.7094,.4462,1.4778;2.4646,.4661,2.4169;-2.7217,.9082,-.9601;-2.2929,1.8235,-.7849;3.2257,-.4913,1.2732;-3.0796,.5471,-.0699;-1.6233,3.1582,-.5073;-1.5817,3.6544,-1.3332;3.8209,-1.6663,.9804;3.2189,-2.1357,.3863;-3.5267,-.057,1.2538;-2.7666,-.568,1.5582;-.3857,-.3578,-2.3473; 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 1619 GEPOL Volume 1056.4014 GEPOL Surface-area 798.0841 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16311057 665.92095072 -1448.08406129 -2396.94154904 948.85748775 -0.15252637 -1559.39024302 777.22713245 2.00635075 45.999968528797 45.999968528797 91.999937057594 -49.260882912766 -4.186874564751 -53.447757477517 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -682.1113 -681.6355 -681.6195 -532.4771 -531.7307 -531.6296 -531.0792 -531.0747 -530.4161 -192.1432 -35.7618 -34.5517 -34.3470 -32.8309 -32.2216 -31.5005 -31.0414 -30.8708 -30.1593 -18.2187 -17.9168 -17.4452 -17.4017 -17.2061 -17.0688 -16.6117 -16.5911 -16.0900 -15.3801 -15.1642 -14.0307 -13.7611 -13.3702 -13.0540 -12.9609 -12.8556 -12.8172 -12.5595 -12.2173 -12.0405 -11.6677 -11.4492 -11.3158 -10.9993 -10.7834 -10.3245 2.9446 3.2654 3.8031 4.2880 4.5486 5.6216 5.7257 5.8421 6.7440 6.8695 7.6017 8.0081 9.0053 9.0437 9.6282 9.8026 10.3486 12.2582 12.6892 13.5539 14.8045 20.9291 21.2831 21.6144 22.1621 22.5830 23.0090 23.5045 23.6024 24.1579 24.8345 25.3447 25.5963 25.7025 26.1339 26.5943 27.1873 27.2857 27.6795 28.0883 28.5975 29.6576 29.6671 30.2714 30.7453 30.9361 31.2181 31.6498 31.9250 32.0689 32.2523 32.6933 33.0929 33.3416 33.5676 33.7677 34.5686 34.6560 35.7527 36.1042 36.2397 36.7999 37.2266 37.4614 38.6225 39.0775 39.9595 40.3698 42.7131 44.6899 45.6572 45.8890 46.2119 46.3877 46.5053 46.6324 47.1254 47.2114 47.3774 47.4136 47.7699 47.8006 48.0202 48.1893 48.4385 48.6165 48.8377 49.0807 49.1864 49.3909 49.6946 50.1184 51.1272 52.2003 52.3764 52.8557 54.2205 56.2844 62.4239 64.5288 64.6536 64.9445 65.3949 66.6140 67.3554 68.2323 70.3786 71.7317 72.0933 72.1904 72.5993 73.7043 76.1422 77.9171 78.3050 79.7253 83.3670 86.7147 88.7702 88.9248 270.3698 687.4358 688.4563 690.8683 694.3063 696.1726 697.9230 889.8795 890.9071 898.3466 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705215 -0.393777 -0.434299 -0.403421 -0.758933 0.525692 0.532677 0.503645 0.485664 0.487765 -0.837436 0.527541 -0.895634 0.511739 0.535403 0.511506 -0.856045 0.488098 -0.846386 0.498499 -0.858285 0.483888 0.486885 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2948 9.3938 9.4343 9.4034 8.7589 0.4743 0.4673 0.4964 0.5143 0.5122 8.8374 0.4725 8.8956 0.4883 0.4646 0.4885 8.8560 0.5119 8.8464 0.5015 8.8583 0.5161 0.5131 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 1.0000 0.7052 -0.3938 -0.4343 -0.4034 -0.7589 0.5257 0.5327 0.5036 0.4857 0.4878 -0.8374 0.5275 -0.8956 0.5117 0.5354 0.5115 -0.8560 0.4881 -0.8464 0.4985 -0.8583 0.4839 0.4869 3.6470 1.0071 0.9718 0.9973 1.8900 0.7496 0.7389 0.7328 0.7517 0.7472 1.7877 0.7116 1.7015 0.7644 0.7258 0.7638 1.7262 0.7467 1.7553 0.7480 1.7238 0.7580 0.7438 3.6470 1.0071 0.9718 0.9973 1.8900 0.7496 0.7389 0.7328 0.7517 0.7472 1.7877 0.7116 1.7015 0.7644 0.7258 0.7638 1.7262 0.7467 1.7553 0.7480 1.7238 0.7580 0.7438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.7691 0.9344 0.9110 0.1531 0.2073 0.7339 0.5350 0.5807 0.7329 0.7456 0.7479 0.7107 0.4496 0.5470 0.5487 0.2163 0.2772 0.2160 0.7473 0.7194 0.7394 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007757264 -782.100133280731 -2.13459 4.15577 2.02118 8.86740 -6.96010 1.90730 2.31511 -1.78433 0.53078 2.82926 7.19140