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:1.9814,.533,.1373;2.5333,.4536,-1.1311;1.862,-.7385,.6979;2.7346,1.3504,.9634;.6127,1.1637,-.006;.0864,.8034,-.8034;-.0033,1.064,.8293;-.6691,-.8242,-1.6256;-3.0979,-1.5617,1.5153;-3.5792,1.1937,-.7099;-.9222,.8592,1.9557;-1.5016,.1062,1.6825;-.6068,-2.2956,-.7784;.2436,-2.2141,-.3334;-.4066,.5272,2.6996;-1.2595,-2.0515,-.0931;-2.4321,-1.1318,.9685;-2.9244,-.6397,.2684;-.7402,.1242,-1.9114;-.3146,.1819,-2.7744;-3.4654,.3099,-1.0752;-2.6106,.3492,-1.537; 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 677.6077945924 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 2.092e-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:1.9814,.533,.1373;2.5333,.4536,-1.1311;1.862,-.7385,.6979;2.7346,1.3504,.9634;.6127,1.1637,-.006;.0864,.8034,-.8034;-.0033,1.064,.8293;-.6691,-.8242,-1.6256;-3.0979,-1.5617,1.5153;-3.5792,1.1937,-.7099;-.9222,.8592,1.9557;-1.5016,.1062,1.6825;-.6068,-2.2956,-.7784;.2436,-2.2141,-.3334;-.4066,.5272,2.6996;-1.2595,-2.0515,-.0931;-2.4321,-1.1318,.9685;-2.9244,-.6397,.2684;-.7402,.1242,-1.9114;-.3146,.1819,-2.7744;-3.4654,.3099,-1.0752;-2.6106,.3492,-1.537; 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 1552 GEPOL Volume 1045.0127 GEPOL Surface-area 767.7708 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73520108 677.60779459 -1459.34299567 -2433.61279933 974.26980366 -0.07087728 -1558.63362862 776.89842754 2.00622575 46.000048919775 46.000048919775 92.000097839551 -49.228703883626 -4.188700857083 -53.417404740709 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 -681.6483 -681.6099 -681.5786 -531.2646 -530.7990 -530.6537 -530.5395 -530.3557 -530.3205 -192.2430 -35.6874 -34.3817 -34.3438 -31.5678 -30.7604 -30.7092 -30.3111 -30.1915 -29.9603 -17.6610 -17.3502 -16.6738 -16.4734 -16.2216 -16.0328 -15.9552 -15.8896 -15.3054 -15.0230 -13.5843 -13.4148 -12.9955 -12.8409 -12.7342 -12.4768 -12.4048 -12.1653 -11.9467 -11.7598 -11.5140 -11.3975 -10.5978 -10.4972 -10.3755 -10.2416 -10.1860 2.8537 4.2137 4.5000 4.7307 5.2288 6.4707 6.8814 7.2987 7.5570 7.7244 8.1410 8.4829 9.0650 9.1433 9.7284 10.4784 11.2100 13.1659 13.5208 14.9828 21.7487 22.4403 22.9499 23.4014 23.6671 24.0839 24.6714 25.1909 25.4365 25.7212 26.1056 26.7439 27.2223 27.6819 27.7538 28.3650 29.0128 29.6308 30.1159 30.2202 30.5434 31.0152 31.3803 31.6837 32.0452 32.1396 32.5821 32.6780 32.7187 33.0880 33.4148 33.6395 33.9034 34.0515 34.6210 34.9895 35.1872 35.5773 35.9777 36.5079 37.0977 37.3494 37.6317 38.2728 39.7222 40.5805 41.6645 45.1955 45.8428 45.8787 46.8428 47.5007 47.6780 47.8076 47.9592 47.9874 48.0887 48.2954 48.3672 48.4255 48.5301 48.6251 48.8765 48.9911 49.1366 49.1835 49.2978 49.9931 51.5663 51.9243 52.4538 52.7080 53.2523 53.6180 53.8796 54.7098 56.5141 59.9022 66.5265 66.8481 67.2215 67.5174 68.6669 69.1020 69.6141 69.7531 70.1234 72.3824 73.4863 73.7872 74.1506 74.5622 75.8503 79.6327 81.9807 88.0360 88.8504 88.8832 270.0858 687.2044 690.1032 692.4483 695.2422 695.4449 698.3447 890.5368 890.9805 899.2101 -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 0.701084 -0.395356 -0.402837 -0.390153 -0.816098 0.525381 0.528332 0.479990 0.476449 0.466447 -0.901825 0.479730 -0.904734 0.462540 0.478520 0.465063 -0.891361 0.473895 -0.890066 0.483433 -0.894619 0.466186 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 4.2989 9.3954 9.4028 9.3902 8.8161 0.4746 0.4717 0.5200 0.5236 0.5336 8.9018 0.5203 8.9047 0.5375 0.5215 0.5349 8.8914 0.5261 8.8901 0.5166 8.8946 0.5338 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 0.7011 -0.3954 -0.4028 -0.3902 -0.8161 0.5254 0.5283 0.4800 0.4764 0.4664 -0.9018 0.4797 -0.9047 0.4625 0.4785 0.4651 -0.8914 0.4739 -0.8901 0.4834 -0.8946 0.4662 3.6722 1.0034 0.9993 1.0099 1.8241 0.7457 0.7405 0.7923 0.7589 0.7672 1.6724 0.7943 1.6490 0.7819 0.7569 0.8035 1.7064 0.7973 1.7198 0.7531 1.6565 0.7968 3.6722 1.0034 0.9993 1.0099 1.8241 0.7457 0.7405 0.7923 0.7589 0.7672 1.6724 0.7943 1.6490 0.7819 0.7569 0.8035 1.7064 0.7973 1.7198 0.7531 1.6565 0.7968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9675 0.9341 0.9788 0.7365 0.5339 0.4986 0.2058 0.2385 0.1743 0.6152 0.7565 0.7686 0.6344 0.7554 0.1562 0.7542 0.6821 0.1225 0.6334 0.1625 0.7489 0.6997 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 16 16 17 17 20 18 19 20 21 -0.008802467 -781.666188295989 -24.14266 20.24675 -3.89591 -4.60876 4.04309 -0.56568 -1.30677 1.76530 0.45853 3.96338 10.07411 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:1.9826,.5334,.1379;2.5344,.4546,-1.1305;1.8617,-.739,.6971;2.7362,1.3497,.9655;.614,1.1636,-.0052;.0881,.804,-.8032;-.0022,1.063,.8298;-.6771,-.824,-1.6261;-3.0968,-1.5596,1.5159;-3.5835,1.1921,-.7148;-.9197,.8584,1.957;-1.5027,.1085,1.682;-.6049,-2.2951,-.777;.244,-2.21,-.3297;-.4031,.5212,2.6979;-1.2603,-2.0504,-.0943;-2.4316,-1.1298,.9683;-2.9246,-.6402,.2669;-.7404,.1254,-1.9105;-.3156,.1808,-2.7742;-3.4667,.3077,-1.0766;-2.6114,.3479,-1.5372; 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 677.5909107866 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 2.089e-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:1.9826,.5334,.1379;2.5344,.4546,-1.1305;1.8617,-.739,.6971;2.7362,1.3497,.9655;.614,1.1636,-.0052;.0881,.804,-.8032;-.0022,1.063,.8298;-.6771,-.824,-1.6261;-3.0968,-1.5596,1.5159;-3.5835,1.1921,-.7148;-.9197,.8584,1.957;-1.5027,.1085,1.682;-.6049,-2.2951,-.777;.244,-2.21,-.3297;-.4031,.5212,2.6979;-1.2603,-2.0504,-.0943;-2.4316,-1.1298,.9683;-2.9246,-.6402,.2669;-.7404,.1254,-1.9105;-.3156,.1808,-2.7742;-3.4667,.3077,-1.0766;-2.6114,.3479,-1.5372; 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 1550 GEPOL Volume 1044.9395 GEPOL Surface-area 767.6643 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73522842 677.59091079 -1459.32613921 -2433.57784049 974.25170128 -0.07089138 -1558.63259459 776.89736617 2.00622716 46.000044377863 46.000044377863 92.000088755726 -49.228545181964 -4.188687727388 -53.417232909351 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 -681.6420 -681.6161 -681.5729 -531.2843 -530.7936 -530.6426 -530.5454 -530.3686 -530.3141 -192.2453 -35.6844 -34.3824 -34.3398 -31.5726 -30.7606 -30.7087 -30.3143 -30.1906 -29.9612 -17.6640 -17.3548 -16.6765 -16.4711 -16.2218 -16.0332 -15.9569 -15.8865 -15.3041 -15.0220 -13.5843 -13.4175 -12.9952 -12.8402 -12.7326 -12.4769 -12.4070 -12.1660 -11.9477 -11.7604 -11.5140 -11.3980 -10.5988 -10.4950 -10.3784 -10.2433 -10.1838 2.8539 4.2152 4.5015 4.7340 5.2302 6.4671 6.8781 7.2981 7.5548 7.7238 8.1428 8.4873 9.0657 9.1385 9.7283 10.4836 11.2089 13.1580 13.5171 14.9742 21.7490 22.4468 22.9548 23.4047 23.6648 24.0774 24.6729 25.1912 25.4365 25.7186 26.1003 26.7421 27.2321 27.6828 27.7519 28.3561 29.0160 29.6292 30.1209 30.2244 30.5435 31.0202 31.3736 31.6764 32.0502 32.1481 32.5870 32.6744 32.7197 33.0827 33.4186 33.6444 33.9024 34.0569 34.6246 34.9855 35.1864 35.5796 35.9783 36.5062 37.1001 37.3415 37.6327 38.2575 39.7569 40.5728 41.6711 45.2043 45.8334 45.8577 46.8515 47.5023 47.6738 47.8041 47.9566 47.9911 48.0882 48.2955 48.3689 48.4237 48.5280 48.6299 48.8716 48.9749 49.1376 49.1767 49.2990 50.0000 51.5712 51.9224 52.4612 52.7071 53.2513 53.6121 53.8737 54.7049 56.5029 59.8980 66.5218 66.8569 67.2105 67.5034 68.6625 69.0891 69.6141 69.7447 70.1174 72.4278 73.4880 73.7931 74.1263 74.5570 75.8606 79.6348 81.9801 88.0365 88.8429 88.8674 270.0781 687.2059 690.1038 692.4496 695.2456 695.4293 698.3360 890.5318 890.9717 899.2097 -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 0.701550 -0.395329 -0.403030 -0.390369 -0.816151 0.525489 0.528320 0.479866 0.476450 0.466456 -0.901785 0.479686 -0.904816 0.462474 0.478513 0.465017 -0.891416 0.473982 -0.889962 0.483475 -0.894647 0.466228 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 4.2984 9.3953 9.4030 9.3904 8.8162 0.4745 0.4717 0.5201 0.5236 0.5335 8.9018 0.5203 8.9048 0.5375 0.5215 0.5350 8.8914 0.5260 8.8900 0.5165 8.8946 0.5338 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 0.7016 -0.3953 -0.4030 -0.3904 -0.8162 0.5255 0.5283 0.4799 0.4764 0.4665 -0.9018 0.4797 -0.9048 0.4625 0.4785 0.4650 -0.8914 0.4740 -0.8900 0.4835 -0.8946 0.4662 3.6716 1.0034 0.9990 1.0097 1.8240 0.7456 0.7405 0.7925 0.7589 0.7672 1.6725 0.7943 1.6489 0.7821 0.7569 0.8036 1.7064 0.7972 1.7199 0.7530 1.6565 0.7968 3.6716 1.0034 0.9990 1.0097 1.8240 0.7456 0.7405 0.7925 0.7589 0.7672 1.6725 0.7943 1.6489 0.7821 0.7569 0.8036 1.7064 0.7972 1.7199 0.7530 1.6565 0.7968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9676 0.9336 0.9786 0.7367 0.5338 0.4985 0.2057 0.2387 0.1742 0.6155 0.7565 0.7686 0.6343 0.7554 0.1563 0.7540 0.6821 0.1225 0.6332 0.1625 0.7489 0.6997 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 16 16 17 17 20 18 19 20 21 -0.008803168 -781.666191656911 -24.15927 20.24893 -3.91034 -4.61034 4.04464 -0.56571 -1.31769 1.76562 0.44792 3.97636 10.10711 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:1.9826,.5334,.1379;2.5344,.4546,-1.1305;1.8617,-.739,.6971;2.7362,1.3497,.9655;.614,1.1636,-.0052;.0881,.804,-.8032;-.0022,1.063,.8298;-.6771,-.824,-1.6261;-3.0968,-1.5596,1.5159;-3.5835,1.1921,-.7148;-.9197,.8584,1.957;-1.5027,.1085,1.682;-.6049,-2.2951,-.777;.244,-2.21,-.3297;-.4031,.5212,2.6979;-1.2603,-2.0504,-.0943;-2.4316,-1.1298,.9683;-2.9246,-.6402,.2669;-.7404,.1254,-1.9105;-.3156,.1808,-2.7742;-3.4667,.3077,-1.0766;-2.6114,.3479,-1.5372; 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 677.5909107866 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 2.089e-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 0.009 sec Total time needed 0.019 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:1.9826,.5334,.1379;2.5344,.4546,-1.1305;1.8617,-.739,.6971;2.7362,1.3497,.9655;.614,1.1636,-.0052;.0881,.804,-.8032;-.0022,1.063,.8298;-.6771,-.824,-1.6261;-3.0968,-1.5596,1.5159;-3.5835,1.1921,-.7148;-.9197,.8584,1.957;-1.5027,.1085,1.682;-.6049,-2.2951,-.777;.244,-2.21,-.3297;-.4031,.5212,2.6979;-1.2603,-2.0504,-.0943;-2.4316,-1.1298,.9683;-2.9246,-.6402,.2669;-.7404,.1254,-1.9105;-.3156,.1808,-2.7742;-3.4667,.3077,-1.0766;-2.6114,.3479,-1.5372; 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 1550 GEPOL Volume 1044.9395 GEPOL Surface-area 767.6643 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73522561 677.59091079 -1459.32613639 -2433.57733437 974.25119797 -0.07089624 -1558.63242306 776.89719746 2.00622737 46.000044364115 46.000044364115 92.000088728231 -49.228583998201 -4.188688416544 -53.417272414745 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 -681.6474 -681.6127 -681.5810 -531.2666 -530.7994 -530.6506 -530.5405 -530.3546 -530.3205 -192.2465 -35.6856 -34.3827 -34.3423 -31.5689 -30.7605 -30.7093 -30.3124 -30.1910 -29.9605 -17.6624 -17.3518 -16.6769 -16.4724 -16.2222 -16.0328 -15.9545 -15.8867 -15.3050 -15.0227 -13.5850 -13.4170 -12.9956 -12.8413 -12.7326 -12.4778 -12.4059 -12.1663 -11.9483 -11.7600 -11.5154 -11.3963 -10.5992 -10.4956 -10.3772 -10.2409 -10.1840 2.8541 4.2147 4.5019 4.7337 5.2307 6.4671 6.8780 7.2982 7.5555 7.7243 8.1428 8.4871 9.0664 9.1385 9.7293 10.4841 11.2100 13.1576 13.5167 14.9734 21.7491 22.4469 22.9556 23.4057 23.6653 24.0778 24.6727 25.1912 25.4365 25.7193 26.1006 26.7426 27.2323 27.6830 27.7520 28.3561 29.0168 29.6289 30.1210 30.2241 30.5439 31.0199 31.3741 31.6768 32.0495 32.1500 32.5867 32.6741 32.7193 33.0827 33.4178 33.6446 33.9024 34.0567 34.6245 34.9850 35.1856 35.5792 35.9787 36.5058 37.0999 37.3408 37.6327 38.2579 39.7566 40.5740 41.6718 45.2046 45.8330 45.8575 46.8521 47.5024 47.6745 47.8032 47.9577 47.9898 48.0889 48.2960 48.3681 48.4251 48.5294 48.6297 48.8734 48.9744 49.1376 49.1784 49.2985 50.0008 51.5727 51.9222 52.4612 52.7072 53.2518 53.6115 53.8749 54.7044 56.5031 59.8998 66.5220 66.8598 67.2100 67.5026 68.6616 69.0883 69.6151 69.7442 70.1171 72.4291 73.4892 73.7926 74.1257 74.5573 75.8616 79.6369 81.9820 88.0359 88.8417 88.8666 270.0772 687.2090 690.1030 692.4536 695.2437 695.4293 698.3458 890.5299 890.9678 899.2068 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 0.701663 -0.395299 -0.403129 -0.390471 -0.815990 0.525477 0.528294 0.479874 0.476440 0.466443 -0.901861 0.479740 -0.904877 0.462466 0.478511 0.465027 -0.891395 0.473980 -0.890003 0.483502 -0.894569 0.466177 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 4.2983 9.3953 9.4031 9.3905 8.8160 0.4745 0.4717 0.5201 0.5236 0.5336 8.9019 0.5203 8.9049 0.5375 0.5215 0.5350 8.8914 0.5260 8.8900 0.5165 8.8946 0.5338 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 0.7017 -0.3953 -0.4031 -0.3905 -0.8160 0.5255 0.5283 0.4799 0.4764 0.4664 -0.9019 0.4797 -0.9049 0.4625 0.4785 0.4650 -0.8914 0.4740 -0.8900 0.4835 -0.8946 0.4662 3.6714 1.0035 0.9989 1.0096 1.8242 0.7457 0.7406 0.7925 0.7589 0.7672 1.6724 0.7943 1.6488 0.7822 0.7569 0.8035 1.7064 0.7972 1.7198 0.7530 1.6565 0.7968 3.6714 1.0035 0.9989 1.0096 1.8242 0.7457 0.7406 0.7925 0.7589 0.7672 1.6724 0.7943 1.6488 0.7822 0.7569 0.8035 1.7064 0.7972 1.7198 0.7530 1.6565 0.7968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9676 0.9334 0.9784 0.7368 0.5339 0.4985 0.2057 0.2387 0.1741 0.6155 0.7565 0.7686 0.6343 0.7554 0.1564 0.7540 0.6821 0.1225 0.6332 0.1625 0.7489 0.6997 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 15 16 16 17 17 20 18 19 20 21 -0.008803168 -781.666188838966 -24.15927 20.24906 -3.91021 -4.61034 4.04493 -0.56542 -1.31769 1.76561 0.44792 3.97619 10.10666