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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0739,-.8545,-.173;.8091,-2.0478,-.2161;-.4562,-.6791,1.1011;.9808,.2355,-.4399;-1.0004,-.8457,-1.1391;-2.0278,.2146,-.9637;2.5206,.2683,-.0724;4.315,-2.612,.2331;-.4771,2.811,-.3622;-3.9624,1.1419,1.9433;3.4859,.1744,.1661;3.6514,.7572,.9229;-2.7282,.9525,-.7823;-2.2146,1.8303,-.6585;3.6326,-.8786,.482;-3.187,.724,.1012;-1.3916,3.1002,-.4712;-1.3906,3.5919,-1.3006;3.7121,-2.1454,.8291;2.8323,-2.5095,.6498;-3.8387,.3291,1.4402;-3.1505,-.1476,1.9218;-.6958,-.8663,-2.0537; 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 661.8047143298 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 0.006 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 0.016 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0739,-.8545,-.173;.8091,-2.0478,-.2161;-.4562,-.6791,1.1011;.9808,.2355,-.4399;-1.0004,-.8457,-1.1391;-2.0278,.2146,-.9637;2.5206,.2683,-.0724;4.315,-2.612,.2331;-.4771,2.811,-.3622;-3.9624,1.1419,1.9433;3.4859,.1744,.1661;3.6514,.7572,.9229;-2.7282,.9525,-.7823;-2.2146,1.8303,-.6585;3.6326,-.8786,.482;-3.187,.724,.1012;-1.3916,3.1002,-.4712;-1.3906,3.5919,-1.3006;3.7121,-2.1454,.8291;2.8323,-2.5095,.6498;-3.8387,.3291,1.4402;-3.1505,-.1476,1.9218;-.6958,-.8663,-2.0537; 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 1622 GEPOL Volume 1060.0660 GEPOL Surface-area 802.5726 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16271376 661.80471433 -1443.96742809 -2388.97497156 945.00754347 -0.15171093 -1559.37873618 777.21602242 2.00636463 45.999989332749 45.999989332749 91.999978665499 -49.260198754940 -4.187149298918 -53.447348053858 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 -682.0978 -681.6424 -681.5805 -532.3943 -531.7239 -531.6823 -531.0779 -531.0337 -530.4889 -192.1704 -35.7331 -34.5423 -34.3115 -32.7553 -32.1681 -31.5665 -31.0157 -30.8539 -30.2366 -18.1423 -17.8867 -17.4272 -17.4012 -17.2694 -17.1561 -16.5772 -16.5249 -16.1112 -15.3963 -15.1409 -14.0323 -13.7584 -13.3188 -13.0517 -12.9319 -12.8398 -12.7505 -12.5949 -12.2313 -12.0136 -11.6491 -11.4918 -11.3661 -10.9271 -10.7955 -10.3707 2.9678 3.2507 3.8104 4.3285 4.5029 5.6233 5.6995 5.8445 6.7257 6.8680 7.4968 8.0681 8.9679 9.1319 9.6026 9.7067 10.4491 12.3044 12.6980 13.5580 14.7493 20.7101 21.0596 21.6868 22.3996 22.9258 23.0843 23.4984 23.5716 24.2995 24.8357 25.3724 25.4170 25.9984 26.1877 26.3824 26.4633 27.6535 27.7746 27.9330 28.6404 29.6250 29.8281 30.2584 30.7577 30.9821 31.2038 31.6847 31.9087 32.0362 32.1742 32.5832 32.9939 33.1169 33.5821 34.2652 34.7113 34.7778 35.5356 35.9551 36.4038 36.5579 37.0645 37.2897 37.8228 39.3503 40.1610 40.6961 42.4549 44.7128 45.6306 45.9768 46.1720 46.4019 46.5926 46.6569 47.0284 47.1319 47.3405 47.4160 47.7383 47.8232 47.9327 48.3747 48.5099 48.6640 48.7509 48.9057 49.0205 49.4393 49.7747 50.3445 51.3005 52.0396 52.4263 52.7844 54.0652 56.2578 62.6266 64.6149 64.6914 64.8734 65.6605 65.9081 67.1681 68.4255 70.3886 71.6138 72.0974 72.3606 72.8177 73.7896 75.8020 77.6997 78.8933 79.7217 83.3791 86.6468 88.5992 88.8296 270.3490 687.3702 688.5939 690.8249 694.3570 696.1557 698.0489 889.7748 890.8080 898.1906 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 0.710591 -0.405834 -0.397213 -0.431859 -0.758919 0.530355 0.528944 0.507016 0.486699 0.486221 -0.840427 0.525139 -0.898626 0.510837 0.535678 0.509752 -0.857310 0.487609 -0.846643 0.500532 -0.856558 0.483888 0.490127 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 4.2894 9.4058 9.3972 9.4319 8.7589 0.4696 0.4711 0.4930 0.5133 0.5138 8.8404 0.4749 8.8986 0.4892 0.4643 0.4902 8.8573 0.5124 8.8466 0.4995 8.8566 0.5161 0.5099 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 0.7106 -0.4058 -0.3972 -0.4319 -0.7589 0.5304 0.5289 0.5070 0.4867 0.4862 -0.8404 0.5251 -0.8986 0.5108 0.5357 0.5098 -0.8573 0.4876 -0.8466 0.5005 -0.8566 0.4839 0.4901 3.6382 0.9961 1.0004 0.9748 1.8894 0.7416 0.7420 0.7302 0.7505 0.7485 1.7823 0.7139 1.6968 0.7654 0.7225 0.7670 1.7243 0.7472 1.7571 0.7506 1.7242 0.7539 0.7413 3.6382 0.9961 1.0004 0.9748 1.8894 0.7416 0.7420 0.7302 0.7505 0.7485 1.7823 0.7139 1.6968 0.7654 0.7225 0.7670 1.7243 0.7472 1.7571 0.7506 1.7242 0.7539 0.7413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9203 0.9602 0.7806 0.9064 0.1452 0.2137 0.7311 0.5219 0.5914 0.7297 0.7443 0.7491 0.7128 0.4328 0.5500 0.5543 0.2137 0.2912 0.2122 0.7478 0.7075 0.7463 0 1 0 2 0 3 0 4 3 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 -0.007687611 -782.099530861482 -1.35347 4.06599 2.71251 8.37921 -6.12828 2.25093 0.10822 -0.18042 -0.07220 3.52557 8.96128 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0716,-.8577,-.1705;.8155,-2.0442,-.2255;-.4596,-.6955,1.1037;.9688,.2416,-.4297;-1.0049,-.8497,-1.1362;-2.0299,.2161,-.965;2.5125,.2675,-.0585;4.3203,-2.6071,.2271;-.4748,2.8121,-.3593;-3.9636,1.1454,1.9445;3.4794,.1751,.1647;3.6558,.7562,.9208;-2.7293,.9542,-.7863;-2.2145,1.8306,-.6608;3.6332,-.8777,.4751;-3.1881,.7259,.0972;-1.3888,3.0999,-.4733;-1.3854,3.5911,-1.3032;3.7204,-2.1435,.8274;2.843,-2.5173,.6567;-3.8352,.3355,1.4371;-3.1539,-.1454,1.9225;-.6997,-.8688,-2.0507; 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 661.7921751064 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 2.057e-02 Time for diagonalization 0.016 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 0.032 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0716,-.8577,-.1705;.8155,-2.0442,-.2255;-.4596,-.6955,1.1037;.9688,.2416,-.4297;-1.0049,-.8497,-1.1362;-2.0299,.2161,-.965;2.5125,.2675,-.0585;4.3203,-2.6071,.2271;-.4748,2.8121,-.3593;-3.9636,1.1454,1.9445;3.4794,.1751,.1647;3.6558,.7562,.9208;-2.7293,.9542,-.7863;-2.2145,1.8306,-.6608;3.6332,-.8777,.4751;-3.1881,.7259,.0972;-1.3888,3.0999,-.4733;-1.3854,3.5911,-1.3032;3.7204,-2.1435,.8274;2.843,-2.5173,.6567;-3.8352,.3355,1.4371;-3.1539,-.1454,1.9225;-.6997,-.8688,-2.0507; 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 1625 GEPOL Volume 1060.3964 GEPOL Surface-area 803.5502 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16279531 661.79217511 -1443.95497041 -2388.97148844 945.01651803 -0.15172208 -1559.38681008 777.22401478 2.00635438 45.999994670489 45.999994670489 91.999989340978 -49.261097122778 -4.187175953405 -53.448273076183 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 -682.0919 -681.6530 -681.5812 -532.3961 -531.7268 -531.6840 -531.0698 -531.0333 -530.4678 -192.1580 -35.7338 -34.5387 -34.3194 -32.7690 -32.1757 -31.5744 -31.0138 -30.8536 -30.2175 -18.1439 -17.8917 -17.4302 -17.4057 -17.2628 -17.1541 -16.5783 -16.5301 -16.1058 -15.3952 -15.1419 -14.0387 -13.7635 -13.3205 -13.0501 -12.9278 -12.8392 -12.7578 -12.5927 -12.2304 -12.0144 -11.6503 -11.4954 -11.3551 -10.9229 -10.7962 -10.3575 2.9691 3.2509 3.8131 4.3270 4.5079 5.6224 5.7003 5.8469 6.7297 6.8762 7.5001 8.0564 8.9730 9.1327 9.6202 9.7138 10.4483 12.3161 12.6916 13.5717 14.7699 20.7297 21.0524 21.6848 22.4155 22.9247 23.0805 23.5012 23.5809 24.3050 24.8357 25.3611 25.4359 26.0025 26.1844 26.3886 26.4666 27.6623 27.7653 27.9250 28.6540 29.6295 29.7943 30.2670 30.7603 30.9838 31.1992 31.6903 31.9115 32.0470 32.1683 32.5909 33.0116 33.1289 33.5962 34.2405 34.6929 34.7759 35.5516 35.9740 36.4071 36.5393 37.0786 37.3054 37.8254 39.3369 40.1700 40.6476 42.4209 44.7243 45.6414 45.9665 46.1738 46.3919 46.5884 46.6565 47.0197 47.1374 47.3300 47.4243 47.7437 47.8246 47.9346 48.3731 48.5073 48.6606 48.7586 48.9265 49.0348 49.4419 49.7672 50.3255 51.2955 52.0619 52.4392 52.7992 54.0665 56.2601 62.5835 64.6061 64.7099 64.8855 65.7313 65.9459 67.1872 68.4453 70.3854 71.6236 72.1034 72.3677 72.8166 73.7890 75.7847 77.7353 78.8961 79.7072 83.3769 86.6996 88.6466 88.8283 270.3606 687.3760 688.5876 690.8212 694.3599 696.1691 698.0531 889.7930 890.8216 898.2238 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 0.709768 -0.405640 -0.396221 -0.431958 -0.759788 0.529974 0.529114 0.506825 0.486522 0.486342 -0.840039 0.525384 -0.898306 0.510804 0.535755 0.510029 -0.857427 0.487590 -0.846292 0.500576 -0.856623 0.483965 0.489648 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 4.2902 9.4056 9.3962 9.4320 8.7598 0.4700 0.4709 0.4932 0.5135 0.5137 8.8400 0.4746 8.8983 0.4892 0.4642 0.4900 8.8574 0.5124 8.8463 0.4994 8.8566 0.5160 0.5104 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 0.7098 -0.4056 -0.3962 -0.4320 -0.7598 0.5300 0.5291 0.5068 0.4865 0.4863 -0.8400 0.5254 -0.8983 0.5108 0.5358 0.5100 -0.8574 0.4876 -0.8463 0.5006 -0.8566 0.4840 0.4896 3.6397 0.9962 1.0018 0.9749 1.8883 0.7423 0.7420 0.7303 0.7508 0.7484 1.7826 0.7137 1.6973 0.7655 0.7226 0.7667 1.7240 0.7473 1.7576 0.7501 1.7240 0.7537 0.7417 3.6397 0.9962 1.0018 0.9749 1.8883 0.7423 0.7420 0.7303 0.7508 0.7484 1.7826 0.7137 1.6973 0.7655 0.7226 0.7667 1.7240 0.7473 1.7576 0.7501 1.7240 0.7537 0.7417 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9216 0.9619 0.7809 0.9049 0.1450 0.2138 0.7316 0.5224 0.5916 0.7299 0.7443 0.7491 0.7126 0.4333 0.5504 0.5541 0.2134 0.2908 0.2120 0.7478 0.7085 0.7462 0 1 0 2 0 3 0 4 3 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 -0.007684461 -782.099680628942 -1.32811 4.05408 2.72597 8.39383 -6.14673 2.24710 0.10918 -0.15528 -0.04610 3.53306 8.98032 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0627,-.8622,-.1606;.8359,-2.0271,-.2425;-.4739,-.7363,1.1133;.9314,.2649,-.3984;-1.0174,-.8627,-1.1275;-2.0388,.2163,-.9685;2.495,.2659,-.0402;4.3401,-2.5915,.2008;-.4672,2.8104,-.35;-3.9671,1.1543,1.9445;3.4627,.1733,.1638;3.6583,.758,.9132;-2.7324,.9585,-.796;-2.2116,1.8312,-.6762;3.6253,-.8747,.4772;-3.1846,.7379,.0937;-1.3792,3.0973,-.4774;-1.3669,3.5891,-1.3073;3.7463,-2.1445,.819;2.8759,-2.5437,.6686;-3.8297,.3512,1.4276;-3.1633,-.1403,1.921;-.7087,-.8805,-2.0408; 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 661.6630748757 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 2.068e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0627,-.8622,-.1606;.8359,-2.0271,-.2425;-.4739,-.7363,1.1133;.9314,.2649,-.3984;-1.0174,-.8627,-1.1275;-2.0388,.2163,-.9685;2.495,.2659,-.0402;4.3401,-2.5915,.2008;-.4672,2.8104,-.35;-3.9671,1.1543,1.9445;3.4627,.1733,.1638;3.6583,.758,.9132;-2.7324,.9585,-.796;-2.2116,1.8312,-.6762;3.6253,-.8747,.4772;-3.1846,.7379,.0937;-1.3792,3.0973,-.4774;-1.3669,3.5891,-1.3073;3.7463,-2.1445,.819;2.8759,-2.5437,.6686;-3.8297,.3512,1.4276;-3.1633,-.1403,1.921;-.7087,-.8805,-2.0408; 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 1630 GEPOL Volume 1061.0627 GEPOL Surface-area 805.1913 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16274709 661.66307488 -1443.82582197 -2388.76832504 944.94250307 -0.15183630 -1559.38944732 777.22670022 2.00635085 46.000005913380 46.000005913380 92.000011826761 -49.261361274300 -4.186990153423 -53.448351427723 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 -682.0542 -681.6411 -681.5891 -532.4488 -531.7146 -531.6970 -531.0601 -531.0483 -530.4210 -192.1429 -35.7197 -34.5154 -34.3265 -32.8082 -32.1932 -31.5734 -31.0142 -30.8554 -30.1730 -18.1462 -17.9097 -17.4361 -17.4106 -17.2498 -17.1322 -16.5818 -16.5441 -16.0835 -15.3840 -15.1349 -14.0426 -13.7684 -13.3195 -13.0346 -12.9231 -12.8399 -12.7722 -12.5916 -12.2163 -12.0138 -11.6455 -11.4994 -11.3268 -10.9188 -10.8046 -10.3262 2.9652 3.2480 3.8159 4.3124 4.5157 5.6169 5.7008 5.8475 6.7207 6.8786 7.5055 8.0188 8.9802 9.1109 9.6279 9.7171 10.4288 12.3358 12.6482 13.6060 14.7956 20.8069 21.0412 21.6749 22.4342 22.9296 23.0584 23.4918 23.6253 24.3144 24.8347 25.3479 25.4722 26.0052 26.1768 26.3874 26.4864 27.6465 27.7342 27.8922 28.6795 29.6391 29.7340 30.2816 30.7953 30.9752 31.1964 31.6731 31.9161 32.0630 32.1567 32.6265 33.0551 33.1602 33.6420 34.1759 34.6709 34.7874 35.5792 36.0293 36.4115 36.5063 37.1084 37.3565 37.8467 39.2356 40.1543 40.5204 42.2708 44.7363 45.6615 45.9372 46.1721 46.3745 46.5640 46.6467 47.0270 47.1603 47.3088 47.4339 47.7464 47.8210 47.9308 48.3301 48.4926 48.6760 48.7558 48.9681 49.0742 49.4395 49.7461 50.2856 51.2577 52.0810 52.4341 52.8393 54.0587 56.2547 62.4658 64.5527 64.7427 64.9206 65.8226 66.0501 67.1985 68.4812 70.3658 71.6046 72.1053 72.3694 72.7765 73.7656 75.6163 77.7927 78.8470 79.5787 83.3540 86.7898 88.7205 88.8144 270.3475 687.3776 688.5100 690.8326 694.3647 696.1869 698.0540 889.8011 890.8571 898.2836 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 0.708468 -0.405700 -0.394546 -0.432511 -0.761010 0.528942 0.529763 0.506400 0.485977 0.486866 -0.839477 0.526429 -0.897780 0.510671 0.536241 0.510637 -0.857650 0.487482 -0.845504 0.500434 -0.856892 0.484470 0.488291 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 4.2915 9.4057 9.3945 9.4325 8.7610 0.4711 0.4702 0.4936 0.5140 0.5131 8.8395 0.4736 8.8978 0.4893 0.4638 0.4894 8.8577 0.5125 8.8455 0.4996 8.8569 0.5155 0.5117 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 0.7085 -0.4057 -0.3945 -0.4325 -0.7610 0.5289 0.5298 0.5064 0.4860 0.4869 -0.8395 0.5264 -0.8978 0.5107 0.5362 0.5106 -0.8577 0.4875 -0.8455 0.5004 -0.8569 0.4845 0.4883 3.6423 0.9958 1.0043 0.9749 1.8867 0.7440 0.7420 0.7305 0.7518 0.7480 1.7834 0.7128 1.6980 0.7659 0.7225 0.7655 1.7235 0.7474 1.7584 0.7491 1.7237 0.7533 0.7427 3.6423 0.9958 1.0043 0.9749 1.8867 0.7440 0.7420 0.7305 0.7518 0.7480 1.7834 0.7128 1.6980 0.7659 0.7225 0.7655 1.7235 0.7474 1.7584 0.7491 1.7237 0.7533 0.7427 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9241 0.9646 0.7814 0.9021 0.1440 0.2141 0.7329 0.5241 0.5924 0.7303 0.7442 0.7486 0.7117 0.4348 0.5512 0.5527 0.2130 0.2889 0.2126 0.7479 0.7114 0.7458 0 1 0 2 0 3 0 4 3 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 -0.007678433 -782.099798403962 -1.23682 4.00511 2.76828 8.40262 -6.15368 2.24894 0.06120 -0.07014 -0.00894 3.56668 9.06578 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0546,-.861,-.1555;.8457,-2.0126,-.2464;-.4861,-.7533,1.1182;.9073,.2808,-.3823;-1.0254,-.8711,-1.1239;-2.0431,.2166,-.9712;2.4818,.2686,-.0303;4.3558,-2.5847,.1896;-.4617,2.8078,-.3436;-3.9648,1.1612,1.9416;3.451,.174,.1648;3.6544,.7513,.9176;-2.733,.9619,-.8003;-2.2079,1.8307,-.6734;3.6254,-.8761,.4606;-3.1894,.7398,.0883;-1.3719,3.0967,-.4795;-1.3521,3.5847,-1.3112;3.7639,-2.1435,.8142;2.8981,-2.5567,.6763;-3.8287,.3597,1.4227;-3.167,-.1378,1.9171;-.7138,-.8927,-2.0361; 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 661.6301106141 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 2.076e-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 0.014 sec Total time needed 0.020 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0546,-.861,-.1555;.8457,-2.0126,-.2464;-.4861,-.7533,1.1182;.9073,.2808,-.3823;-1.0254,-.8711,-1.1239;-2.0431,.2166,-.9712;2.4818,.2686,-.0303;4.3558,-2.5847,.1896;-.4617,2.8078,-.3436;-3.9648,1.1612,1.9416;3.451,.174,.1648;3.6544,.7513,.9176;-2.733,.9619,-.8003;-2.2079,1.8307,-.6734;3.6254,-.8761,.4606;-3.1894,.7398,.0883;-1.3719,3.0967,-.4795;-1.3521,3.5847,-1.3112;3.7639,-2.1435,.8142;2.8981,-2.5567,.6763;-3.8287,.3597,1.4227;-3.167,-.1378,1.9171;-.7138,-.8927,-2.0361; 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 1632 GEPOL Volume 1061.2619 GEPOL Surface-area 805.4492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16269013 661.63011061 -1443.79280074 -2388.72751180 944.93471106 -0.15179352 -1559.38604266 777.22335254 2.00635511 46.000010853098 46.000010853098 92.000021706196 -49.260848948260 -4.186812059172 -53.447661007432 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 -682.0500 -681.6358 -681.5833 -532.4481 -531.7247 -531.6978 -531.0564 -531.0462 -530.4277 -192.1311 -35.7103 -34.5021 -34.3221 -32.8125 -32.1930 -31.5754 -31.0142 -30.8549 -30.1661 -18.1379 -17.9142 -17.4352 -17.4045 -17.2472 -17.1292 -16.5828 -16.5513 -16.0758 -15.3754 -15.1279 -14.0435 -13.7681 -13.3172 -13.0259 -12.9192 -12.8383 -12.7700 -12.5912 -12.2075 -12.0086 -11.6392 -11.5049 -11.3226 -10.9173 -10.8040 -10.3233 2.9604 3.2451 3.8171 4.3079 4.5153 5.6113 5.7000 5.8483 6.7106 6.8712 7.5097 7.9973 8.9667 9.1017 9.6238 9.7173 10.4036 12.3470 12.6282 13.6190 14.8066 20.8682 21.0412 21.6540 22.4379 22.9113 23.0499 23.4876 23.6576 24.3205 24.8331 25.3363 25.4792 26.0033 26.1787 26.3898 26.4881 27.6416 27.7183 27.8716 28.6990 29.6383 29.6959 30.2781 30.8284 30.9587 31.2038 31.6592 31.9157 32.0616 32.1511 32.6463 33.0722 33.1717 33.6850 34.1509 34.6729 34.7999 35.5941 36.0687 36.4057 36.5181 37.1243 37.3763 37.8722 39.1459 40.1110 40.4684 42.1707 44.7275 45.6880 45.9205 46.1745 46.3762 46.5566 46.6555 47.0184 47.1658 47.2954 47.4416 47.7511 47.8201 47.9358 48.3032 48.4908 48.6676 48.7585 48.9779 49.0858 49.4609 49.7432 50.2535 51.2082 52.0859 52.4305 52.8502 54.0731 56.2582 62.4377 64.5407 64.7488 64.9214 65.8225 66.1152 67.1930 68.4632 70.3749 71.5893 72.1104 72.3771 72.7427 73.7549 75.4931 77.8057 78.7843 79.4656 83.3508 86.8164 88.7482 88.8161 270.3353 687.3803 688.4616 690.8375 694.3508 696.1758 698.0478 889.7864 890.8790 898.2984 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 0.708271 -0.405837 -0.394431 -0.433156 -0.761708 0.528550 0.530237 0.506356 0.485606 0.487013 -0.838863 0.526680 -0.897536 0.510646 0.536339 0.510914 -0.857755 0.487419 -0.845221 0.500487 -0.856731 0.484644 0.488076 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 4.2917 9.4058 9.3944 9.4332 8.7617 0.4714 0.4698 0.4936 0.5144 0.5130 8.8389 0.4733 8.8975 0.4894 0.4637 0.4891 8.8578 0.5126 8.8452 0.4995 8.8567 0.5154 0.5119 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 0.7083 -0.4058 -0.3944 -0.4332 -0.7617 0.5286 0.5302 0.5064 0.4856 0.4870 -0.8389 0.5267 -0.8975 0.5106 0.5363 0.5109 -0.8578 0.4874 -0.8452 0.5005 -0.8567 0.4846 0.4881 3.6432 0.9954 1.0046 0.9746 1.8861 0.7446 0.7417 0.7305 0.7524 0.7479 1.7838 0.7125 1.6986 0.7659 0.7228 0.7650 1.7231 0.7475 1.7592 0.7484 1.7239 0.7532 0.7428 3.6432 0.9954 1.0046 0.9746 1.8861 0.7446 0.7417 0.7305 0.7524 0.7479 1.7838 0.7125 1.6986 0.7659 0.7228 0.7650 1.7231 0.7475 1.7592 0.7484 1.7239 0.7532 0.7428 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9256 0.9649 0.7812 0.9014 0.1433 0.2138 0.7332 0.5249 0.5927 0.7303 0.7442 0.7484 0.7115 0.4351 0.5516 0.5518 0.2126 0.2886 0.2130 0.7480 0.7130 0.7455 0 1 0 2 0 3 0 4 3 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 -0.007678105 -782.099812144662 -1.15509 3.95784 2.80275 8.35474 -6.14209 2.21265 0.02191 -0.02411 -0.00220 3.57089 9.07648 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0518,-.8595,-.1559;.8407,-2.0117,-.2427;-.4886,-.748,1.1178;.9067,.2795,-.3841;-1.0268,-.8711,-1.1244;-2.044,.2163,-.9717;2.4805,.2691,-.0307;4.3614,-2.5821,.1844;-.4615,2.8074,-.3405;-3.9631,1.1624,1.9396;3.4494,.1729,.1668;3.6513,.7516,.9184;-2.7331,.9625,-.7992;-2.2071,1.8311,-.6741;3.6236,-.876,.465;-3.1892,.7412,.0903;-1.3713,3.0969,-.4787;-1.3484,3.583,-1.3113;3.7693,-2.1449,.812;2.9047,-2.5591,.6759;-3.8311,.3595,1.4225;-3.1671,-.1379,1.9142;-.7152,-.8984,-2.0364; 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 661.6675036711 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 2.075e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0518,-.8595,-.1559;.8407,-2.0117,-.2427;-.4886,-.748,1.1178;.9067,.2795,-.3841;-1.0268,-.8711,-1.1244;-2.044,.2163,-.9717;2.4805,.2691,-.0307;4.3614,-2.5821,.1844;-.4615,2.8074,-.3405;-3.9631,1.1624,1.9396;3.4494,.1729,.1668;3.6513,.7516,.9184;-2.7331,.9625,-.7992;-2.2071,1.8311,-.6741;3.6236,-.876,.465;-3.1892,.7412,.0903;-1.3713,3.0969,-.4787;-1.3484,3.583,-1.3113;3.7693,-2.1449,.812;2.9047,-2.5591,.6759;-3.8311,.3595,1.4225;-3.1671,-.1379,1.9142;-.7152,-.8984,-2.0364; 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 1633 GEPOL Volume 1061.1704 GEPOL Surface-area 805.4794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16269391 661.66750367 -1443.83019758 -2388.80055965 944.97036208 -0.15188716 -1559.39170830 777.22901439 2.00634778 46.000012466685 46.000012466685 92.000024933370 -49.261559303942 -4.186903975096 -53.448463279039 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 -682.0508 -681.6274 -681.5757 -532.4522 -531.7199 -531.6911 -531.0584 -531.0505 -530.4305 -192.1233 -35.7136 -34.5024 -34.3179 -32.8153 -32.1864 -31.5761 -31.0177 -30.8570 -30.1717 -18.1395 -17.9198 -17.4321 -17.4000 -17.2502 -17.1360 -16.5811 -16.5562 -16.0795 -15.3763 -15.1286 -14.0408 -13.7654 -13.3147 -13.0257 -12.9218 -12.8387 -12.7695 -12.5916 -12.2042 -12.0042 -11.6334 -11.5050 -11.3231 -10.9194 -10.8053 -10.3248 2.9608 3.2446 3.8174 4.3095 4.5142 5.6115 5.6995 5.8483 6.7107 6.8696 7.5154 8.0015 8.9788 9.1018 9.6216 9.7163 10.4091 12.3532 12.6434 13.6263 14.8251 20.8760 21.0452 21.6564 22.4356 22.9100 23.0445 23.4839 23.6580 24.3202 24.8325 25.3410 25.4807 25.9988 26.1835 26.3859 26.4874 27.6357 27.7247 27.8729 28.6900 29.6347 29.6914 30.2693 30.8295 30.9591 31.2027 31.6517 31.9129 32.0565 32.1491 32.6475 33.0706 33.1690 33.6784 34.1573 34.6784 34.8045 35.5913 36.0748 36.4166 36.5201 37.1352 37.3710 37.8821 39.1304 40.0949 40.4767 42.1778 44.7324 45.6971 45.9194 46.1975 46.3981 46.5630 46.6730 47.0288 47.1629 47.2953 47.4375 47.7502 47.8169 47.9362 48.3171 48.4857 48.6702 48.7902 48.9758 49.0830 49.4614 49.7519 50.2646 51.2121 52.0801 52.4298 52.8467 54.0911 56.2792 62.4892 64.5420 64.7449 64.9224 65.8371 66.1238 67.2003 68.4751 70.4018 71.5989 72.1125 72.3782 72.7492 73.7734 75.4914 77.7957 78.7829 79.4748 83.3784 86.8256 88.7789 88.8388 270.3735 687.3806 688.4482 690.8469 694.3564 696.1836 698.0505 889.8044 890.9034 898.3122 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 0.706570 -0.405152 -0.394743 -0.432695 -0.761305 0.528611 0.530319 0.506411 0.485619 0.487062 -0.838820 0.526654 -0.897636 0.510612 0.536421 0.510829 -0.857733 0.487400 -0.845093 0.500385 -0.856637 0.484697 0.488222 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 4.2934 9.4052 9.3947 9.4327 8.7613 0.4714 0.4697 0.4936 0.5144 0.5129 8.8388 0.4733 8.8976 0.4894 0.4636 0.4892 8.8577 0.5126 8.8451 0.4996 8.8566 0.5153 0.5118 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 0.7066 -0.4052 -0.3947 -0.4327 -0.7613 0.5286 0.5303 0.5064 0.4856 0.4871 -0.8388 0.5267 -0.8976 0.5106 0.5364 0.5108 -0.8577 0.4874 -0.8451 0.5004 -0.8566 0.4847 0.4882 3.6454 0.9959 1.0040 0.9751 1.8865 0.7445 0.7416 0.7305 0.7524 0.7478 1.7839 0.7126 1.6984 0.7659 0.7227 0.7650 1.7232 0.7475 1.7592 0.7482 1.7242 0.7532 0.7427 3.6454 0.9959 1.0040 0.9751 1.8865 0.7445 0.7416 0.7305 0.7524 0.7478 1.7839 0.7126 1.6984 0.7659 0.7227 0.7650 1.7232 0.7475 1.7592 0.7482 1.7242 0.7532 0.7427 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9271 0.9643 0.7818 0.9021 0.1433 0.2137 0.7331 0.5249 0.5926 0.7303 0.7442 0.7484 0.7115 0.4353 0.5516 0.5514 0.2126 0.2883 0.2134 0.7480 0.7136 0.7454 0 1 0 2 0 3 0 4 3 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 -0.007677451 -782.099835150591 -1.12789 3.94364 2.81575 8.34162 -6.13183 2.20979 0.01710 -0.02570 -0.00860 3.57934 9.09797 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0412,-.8577,-.153;.8369,-2.0035,-.2382;-.5028,-.7498,1.1207;.8901,.2857,-.3766;-1.0345,-.8755,-1.1226;-2.0483,.216,-.9741;2.4672,.2711,-.025;4.3856,-2.5725,.1669;-.4565,2.8055,-.3304;-3.9601,1.17,1.934;3.4368,.1722,.1709;3.6398,.7486,.9236;-2.7331,.9657,-.7996;-2.203,1.8322,-.6767;3.6197,-.8751,.4628;-3.1901,.747,.0917;-1.3645,3.0964,-.4777;-1.3318,3.5763,-1.3134;3.7934,-2.1459,.802;2.9345,-2.5758,.6812;-3.8354,.3653,1.418;-3.1704,-.1351,1.9064;-.7218,-.9164,-2.0338; 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 661.6563984878 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 2.076e-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 0.009 sec Total time needed 0.015 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0412,-.8577,-.153;.8369,-2.0035,-.2382;-.5028,-.7498,1.1207;.8901,.2857,-.3766;-1.0345,-.8755,-1.1226;-2.0483,.216,-.9741;2.4672,.2711,-.025;4.3856,-2.5725,.1669;-.4565,2.8055,-.3304;-3.9601,1.17,1.934;3.4368,.1722,.1709;3.6398,.7486,.9236;-2.7331,.9657,-.7996;-2.203,1.8322,-.6767;3.6197,-.8751,.4628;-3.1901,.747,.0917;-1.3645,3.0964,-.4777;-1.3318,3.5763,-1.3134;3.7934,-2.1459,.802;2.9345,-2.5758,.6812;-3.8354,.3653,1.418;-3.1704,-.1351,1.9064;-.7218,-.9164,-2.0338; 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 1632 GEPOL Volume 1061.3195 GEPOL Surface-area 805.8768 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16259295 661.65639849 -1443.81899143 -2388.80069357 944.98170213 -0.15196538 -1559.39272773 777.23013478 2.00634620 46.000017071793 46.000017071793 92.000034143587 -49.261753743276 -4.186893297537 -53.448647040812 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 -682.0427 -681.6152 -681.5625 -532.4609 -531.7138 -531.6880 -531.0612 -531.0582 -530.4251 -192.1027 -35.7078 -34.4918 -34.3063 -32.8201 -32.1774 -31.5665 -31.0231 -30.8595 -30.1728 -18.1420 -17.9283 -17.4283 -17.3930 -17.2537 -17.1384 -16.5747 -16.5654 -16.0772 -15.3695 -15.1212 -14.0343 -13.7584 -13.3046 -13.0180 -12.9255 -12.8345 -12.7638 -12.5917 -12.1942 -11.9929 -11.6215 -11.5043 -11.3178 -10.9218 -10.8077 -10.3226 2.9580 3.2410 3.8173 4.3051 4.5126 5.6061 5.6969 5.8451 6.7052 6.8651 7.5232 7.9826 8.9829 9.0959 9.6198 9.7164 10.4086 12.3592 12.6584 13.6450 14.8484 20.9270 21.0566 21.6401 22.4301 22.8951 23.0294 23.4688 23.6730 24.3180 24.8260 25.3419 25.4885 25.9869 26.1916 26.3770 26.4877 27.6034 27.7328 27.8671 28.6822 29.6315 29.6539 30.2573 30.8501 30.9551 31.2036 31.6327 31.9040 32.0507 32.1465 32.6580 33.0802 33.1736 33.6917 34.1543 34.6868 34.8178 35.5877 36.1122 36.4217 36.5320 37.1599 37.3691 37.9084 39.0129 40.0209 40.4800 42.1365 44.7377 45.7158 45.9080 46.2256 46.4210 46.5640 46.7003 47.0501 47.1661 47.2882 47.4325 47.7507 47.8115 47.9408 48.3234 48.4788 48.6767 48.8142 48.9736 49.0880 49.4844 49.7697 50.2652 51.1925 52.0698 52.4215 52.8505 54.1197 56.3197 62.5516 64.5283 64.7359 64.9231 65.8265 66.1938 67.1906 68.4707 70.4476 71.5943 72.1059 72.3719 72.7521 73.8128 75.4418 77.7961 78.7708 79.4159 83.4149 86.8514 88.8246 88.8537 270.4159 687.3829 688.3839 690.8708 694.3716 696.1787 698.0493 889.8206 890.9356 898.3293 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 0.704594 -0.404441 -0.396036 -0.432411 -0.760529 0.528544 0.530776 0.506358 0.485349 0.487336 -0.838378 0.526830 -0.898114 0.510576 0.536711 0.510891 -0.857635 0.487305 -0.844966 0.500404 -0.856358 0.484885 0.488309 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 4.2954 9.4044 9.3960 9.4324 8.7605 0.4715 0.4692 0.4936 0.5147 0.5127 8.8384 0.4732 8.8981 0.4894 0.4633 0.4891 8.8576 0.5127 8.8450 0.4996 8.8564 0.5151 0.5117 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 0.7046 -0.4044 -0.3960 -0.4324 -0.7605 0.5285 0.5308 0.5064 0.4853 0.4873 -0.8384 0.5268 -0.8981 0.5106 0.5367 0.5109 -0.8576 0.4873 -0.8450 0.5004 -0.8564 0.4849 0.4883 3.6484 0.9963 1.0022 0.9755 1.8874 0.7446 0.7412 0.7305 0.7528 0.7475 1.7845 0.7124 1.6976 0.7659 0.7227 0.7647 1.7233 0.7475 1.7591 0.7472 1.7250 0.7532 0.7427 3.6484 0.9963 1.0022 0.9755 1.8874 0.7446 0.7412 0.7305 0.7528 0.7475 1.7845 0.7124 1.6976 0.7659 0.7227 0.7647 1.7233 0.7475 1.7591 0.7472 1.7250 0.7532 0.7427 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9305 0.9622 0.7820 0.9034 0.1432 0.2135 0.7330 0.5252 0.5922 0.7302 0.7443 0.7481 0.7114 0.4365 0.5518 0.5498 0.2124 0.2868 0.2147 0.7481 0.7156 0.7450 0 1 0 2 0 3 0 4 3 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 -0.007674826 -782.099838705197 -1.02000 3.88081 2.86081 8.29888 -6.11737 2.18151 -0.01732 0.00371 -0.01362 3.59769 9.14460 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0412,-.8577,-.153;.8369,-2.0035,-.2382;-.5028,-.7498,1.1207;.8901,.2857,-.3766;-1.0345,-.8755,-1.1226;-2.0483,.216,-.9741;2.4672,.2711,-.025;4.3856,-2.5725,.1669;-.4565,2.8055,-.3304;-3.9601,1.17,1.934;3.4368,.1722,.1709;3.6398,.7486,.9236;-2.7331,.9657,-.7996;-2.203,1.8322,-.6767;3.6197,-.8751,.4628;-3.1901,.747,.0917;-1.3645,3.0964,-.4777;-1.3318,3.5763,-1.3134;3.7934,-2.1459,.802;2.9345,-2.5758,.6812;-3.8354,.3653,1.418;-3.1704,-.1351,1.9064;-.7218,-.9164,-2.0338; 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 661.6563984878 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 2.076e-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 0.009 sec Total time needed 0.015 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;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.0412,-.8577,-.153;.8369,-2.0035,-.2382;-.5028,-.7498,1.1207;.8901,.2857,-.3766;-1.0345,-.8755,-1.1226;-2.0483,.216,-.9741;2.4672,.2711,-.025;4.3856,-2.5725,.1669;-.4565,2.8055,-.3304;-3.9601,1.17,1.934;3.4368,.1722,.1709;3.6398,.7486,.9236;-2.7331,.9657,-.7996;-2.203,1.8322,-.6767;3.6197,-.8751,.4628;-3.1901,.747,.0917;-1.3645,3.0964,-.4777;-1.3318,3.5763,-1.3134;3.7934,-2.1459,.802;2.9345,-2.5758,.6812;-3.8354,.3653,1.418;-3.1704,-.1351,1.9064;-.7218,-.9164,-2.0338; 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 1632 GEPOL Volume 1061.3195 GEPOL Surface-area 805.8768 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16257371 661.65639849 -1443.81897220 -2388.79998326 944.98101105 -0.15196557 -1559.39146486 777.22889114 2.00634779 46.000017070856 46.000017070856 92.000034141713 -49.261719730573 -4.186892619580 -53.448612350153 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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36.5322 37.1600 37.3692 37.9086 39.0132 40.0215 40.4799 42.1361 44.7376 45.7145 45.9062 46.2257 46.4217 46.5646 46.7008 47.0510 47.1663 47.2895 47.4327 47.7506 47.8116 47.9410 48.3230 48.4789 48.6767 48.8142 48.9733 49.0879 49.4843 49.7704 50.2652 51.1922 52.0699 52.4215 52.8507 54.1202 56.3195 62.5505 64.5299 64.7360 64.9231 65.8257 66.1930 67.1895 68.4694 70.4468 71.5960 72.1059 72.3720 72.7521 73.8125 75.4403 77.7969 78.7715 79.4152 83.4141 86.8507 88.8241 88.8535 270.4136 687.3837 688.3853 690.8711 694.3698 696.1757 698.0524 889.8207 890.9393 898.3315 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 0.704489 -0.404377 -0.396003 -0.432405 -0.760555 0.528530 0.530812 0.506319 0.485352 0.487338 -0.838506 0.526877 -0.898050 0.510557 0.536727 0.510870 -0.857633 0.487294 -0.844855 0.500363 -0.856359 0.484888 0.488326 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 4.2955 9.4044 9.3960 9.4324 8.7606 0.4715 0.4692 0.4937 0.5146 0.5127 8.8385 0.4731 8.8981 0.4894 0.4633 0.4891 8.8576 0.5127 8.8449 0.4996 8.8564 0.5151 0.5117 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 0.7045 -0.4044 -0.3960 -0.4324 -0.7606 0.5285 0.5308 0.5063 0.4854 0.4873 -0.8385 0.5269 -0.8981 0.5106 0.5367 0.5109 -0.8576 0.4873 -0.8449 0.5004 -0.8564 0.4849 0.4883 3.6485 0.9964 1.0022 0.9755 1.8874 0.7446 0.7412 0.7306 0.7528 0.7475 1.7843 0.7123 1.6977 0.7660 0.7227 0.7647 1.7233 0.7475 1.7592 0.7473 1.7250 0.7532 0.7427 3.6485 0.9964 1.0022 0.9755 1.8874 0.7446 0.7412 0.7306 0.7528 0.7475 1.7843 0.7123 1.6977 0.7660 0.7227 0.7647 1.7233 0.7475 1.7592 0.7473 1.7250 0.7532 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 0.9622 0.7820 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