Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8436,1.0232,-.0674;2.0704,1.7832,.2717;2.7981,1.1961,-.0488;-3.8763,-.0093,-.6571;-3.218,-.6962,-.8133;2.1267,1.7412,1.2349;-4.3697,-.3264,.1052;-.0015,.4697,-.3048;.8403,1.0212,-.065;-2.0726,1.7858,.2616;-2.1336,1.7516,1.2248;-2.8007,1.1985,-.0579;3.8735,-.011,-.6522;3.2143,-.6953,-.816;4.36,-.3328,.1146;-.0042,-.9539,.1741;1.1333,-1.5699,-.3359;-.0008,-1.0096,1.5597;-1.1485,-1.5623,-.3299; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 545.1739113984 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 2.132e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.8436,1.0232,-.0674;2.0704,1.7832,.2717;2.7981,1.1961,-.0488;-3.8763,-.0093,-.6571;-3.218,-.6962,-.8133;2.1267,1.7412,1.2349;-4.3697,-.3264,.1052;-.0015,.4697,-.3048;.8403,1.0212,-.065;-2.0726,1.7858,.2616;-2.1336,1.7516,1.2248;-2.8007,1.1985,-.0579;3.8735,-.011,-.6522;3.2143,-.6953,-.816;4.36,-.3328,.1146;-.0042,-.9539,.1741;1.1333,-1.5699,-.3359;-.0008,-1.0096,1.5597;-1.1485,-1.5623,-.3299; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1350 GEPOL Volume 933.8397 GEPOL Surface-area 696.8934 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43832633 545.17391140 -1250.61223773 -2064.75458132 814.14234360 -0.06460876 -1406.55908557 701.12075924 2.00615809 41.000024102013 41.000024102013 82.000048204026 -44.220224796414 -3.737161031250 -47.957385827664 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7038 -681.6996 -681.5882 -531.1798 -530.6505 -530.6488 -530.6126 -530.6004 -192.2618 -35.7384 -34.4361 -34.3712 -31.5111 -30.7958 -30.6518 -30.3443 -30.1816 -17.7203 -17.3785 -16.4143 -16.3669 -16.1792 -16.1193 -15.9834 -15.3420 -15.0684 -13.4463 -13.0459 -13.0212 -12.7976 -12.6614 -12.6032 -12.4037 -12.1767 -11.9611 -11.5546 -11.3438 -10.5815 -10.4498 -10.3679 -10.3179 3.2372 3.5328 4.6374 5.0584 5.7302 6.1510 6.8235 7.2297 7.8533 8.1742 8.5191 8.5650 10.0790 10.3963 11.4852 12.9365 13.5528 14.9012 22.0926 22.1621 22.6081 23.4799 23.4930 24.4192 25.3032 25.4329 25.9224 26.4325 26.7576 27.1147 27.4506 28.0094 28.7562 29.5761 29.7432 29.9039 30.8030 31.1153 31.3130 31.4007 32.1374 32.2001 32.4415 32.6278 33.0070 33.4317 33.7028 34.0966 34.4472 35.1209 35.1600 36.1457 36.5884 36.7367 37.3264 37.4146 39.3551 39.9438 40.7266 42.1309 45.0491 45.9814 46.4768 47.3546 47.4147 47.7957 47.8943 47.9261 48.0400 48.0842 48.1153 48.4568 48.4918 48.6613 48.7991 49.0133 49.1856 49.1942 49.6317 51.6863 52.0513 52.5446 52.9299 53.1221 54.5002 56.2668 60.3461 65.0648 65.1118 66.6459 67.1034 68.1963 68.4044 69.3002 70.1312 72.5209 72.5870 74.1414 74.1873 76.4149 80.0295 82.1146 87.8799 88.9263 89.0620 270.4003 687.3993 688.6699 693.2030 695.0082 698.5150 890.4672 890.9083 898.9142 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526009 -0.896736 0.475352 -0.872711 0.468233 0.475886 0.473386 -0.816545 0.525779 -0.896705 0.476038 0.475522 -0.872434 0.468241 0.473444 0.700282 -0.395341 -0.392316 -0.395384 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4740 8.8967 0.5246 8.8727 0.5318 0.5241 0.5266 8.8165 0.4742 8.8967 0.5240 0.5245 8.8724 0.5318 0.5266 4.2997 9.3953 9.3923 9.3954 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5260 -0.8967 0.4754 -0.8727 0.4682 0.4759 0.4734 -0.8165 0.5258 -0.8967 0.4760 0.4755 -0.8724 0.4682 0.4734 0.7003 -0.3953 -0.3923 -0.3954 0.7443 1.6798 0.7987 1.6841 0.7790 0.7589 0.7606 1.8162 0.7448 1.6799 0.7588 0.7985 1.6844 0.7787 0.7606 3.6688 1.0046 1.0115 1.0047 0.7443 1.6798 0.7987 1.6841 0.7790 0.7589 0.7606 1.8162 0.7448 1.6799 0.7588 0.7985 1.6844 0.7787 0.7606 3.6688 1.0046 1.0115 1.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5030 0.2365 0.6401 0.7579 0.2360 0.1583 0.7427 0.7623 0.1584 0.5039 0.7543 0.7578 0.6398 0.7432 0.7622 0.9374 0.9770 0.9365 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006445400 -705.382321321256 0.01158 -0.01870 -0.00713 10.83978 -10.19836 0.64142 -0.30463 2.23931 1.93468 2.03825 5.18081 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.844,1.0203,-.0654;2.0706,1.7789,.2749;2.798,1.1911,-.0434;-3.8755,-.0064,-.662;-3.2256,-.7009,-.8175;2.1353,1.7521,1.2371;-4.3745,-.3199,.0995;-.0016,.4684,-.3065;.8402,1.0184,-.0619;-2.0732,1.7816,.2649;-2.1409,1.7617,1.227;-2.801,1.1931,-.0517;3.8722,-.0082,-.6561;3.2222,-.701,-.8193;4.3652,-.3262,.1077;-.0043,-.9551,.1738;1.1333,-1.5736,-.3345;-.0012,-1.0038,1.5609;-1.1481,-1.5666,-.329; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 545.0665246782 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 2.140e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.028 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.844,1.0203,-.0654;2.0706,1.7789,.2749;2.798,1.1911,-.0434;-3.8755,-.0064,-.662;-3.2256,-.7009,-.8175;2.1353,1.7521,1.2371;-4.3745,-.3199,.0995;-.0016,.4684,-.3065;.8402,1.0184,-.0619;-2.0732,1.7816,.2649;-2.1409,1.7617,1.227;-2.801,1.1931,-.0517;3.8722,-.0082,-.6561;3.2222,-.701,-.8193;4.3652,-.3262,.1077;-.0043,-.9551,.1738;1.1333,-1.5736,-.3345;-.0012,-1.0038,1.5609;-1.1481,-1.5666,-.329; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1355 GEPOL Volume 934.2777 GEPOL Surface-area 697.4794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43821835 545.06652468 -1250.50474303 -2064.58938112 814.08463809 -0.06464673 -1406.55828896 701.12007061 2.00615893 41.000023324164 41.000023324164 82.000046648329 -44.220553386709 -3.737155720287 -47.957709106995 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7037 -681.6998 -681.5853 -531.1851 -530.6325 -530.6292 -530.6077 -530.6071 -192.2673 -35.7288 -34.4296 -34.3658 -31.5091 -30.7974 -30.6548 -30.3443 -30.1817 -17.7115 -17.3834 -16.4072 -16.3620 -16.1848 -16.1247 -15.9778 -15.3386 -15.0609 -13.4564 -13.0450 -13.0163 -12.7914 -12.6612 -12.5989 -12.4005 -12.1703 -11.9574 -11.5536 -11.3417 -10.5770 -10.4498 -10.3687 -10.3177 3.2444 3.5357 4.6427 5.0601 5.7273 6.1439 6.8198 7.2218 7.8429 8.2028 8.4990 8.5959 10.0832 10.3961 11.4709 12.9221 13.5323 14.8779 22.1032 22.1459 22.6218 23.4776 23.4965 24.4235 25.3049 25.4286 25.9206 26.4371 26.7656 27.1232 27.4600 28.0192 28.7581 29.5687 29.7267 29.9188 30.7958 31.1162 31.3059 31.4070 32.1634 32.1885 32.4705 32.6298 33.0135 33.4305 33.6623 34.0759 34.4438 35.1192 35.1521 36.1399 36.6076 36.7432 37.3253 37.3883 39.2995 39.8885 40.7174 42.0945 45.0532 45.9244 46.4546 47.3548 47.4119 47.7892 47.8825 47.9281 48.0367 48.0839 48.1127 48.4664 48.4901 48.6624 48.8161 48.9825 49.1687 49.1825 49.6358 51.6856 52.0739 52.5205 52.9384 53.1266 54.4991 56.2667 60.3166 65.0740 65.0965 66.6593 67.0516 68.2725 68.5056 69.2955 70.1373 72.5034 72.5515 74.2108 74.2484 76.4048 80.0037 82.1127 87.8632 88.8606 89.0592 270.3610 687.3902 688.6565 693.2341 695.0499 698.5212 890.4291 890.9098 898.9054 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526287 -0.897126 0.475591 -0.872402 0.468356 0.475793 0.473525 -0.816760 0.526102 -0.897069 0.475938 0.475694 -0.872079 0.468348 0.473508 0.701155 -0.395690 -0.393391 -0.395780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4737 8.8971 0.5244 8.8724 0.5316 0.5242 0.5265 8.8168 0.4739 8.8971 0.5241 0.5243 8.8721 0.5317 0.5265 4.2988 9.3957 9.3934 9.3958 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5263 -0.8971 0.4756 -0.8724 0.4684 0.4758 0.4735 -0.8168 0.5261 -0.8971 0.4759 0.4757 -0.8721 0.4683 0.4735 0.7012 -0.3957 -0.3934 -0.3958 0.7439 1.6789 0.7984 1.6846 0.7786 0.7591 0.7605 1.8164 0.7443 1.6791 0.7589 0.7983 1.6849 0.7783 0.7605 3.6680 1.0043 1.0101 1.0043 0.7439 1.6789 0.7984 1.6846 0.7786 0.7591 0.7605 1.8164 0.7443 1.6791 0.7589 0.7983 1.6849 0.7783 0.7605 3.6680 1.0043 1.0101 1.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5031 0.2360 0.6395 0.7580 0.2355 0.1586 0.7431 0.7622 0.1588 0.5039 0.7545 0.7579 0.6392 0.7437 0.7622 0.9376 0.9754 0.9367 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006437532 -705.382321741262 0.01317 -0.01763 -0.00446 10.85409 -10.19996 0.65413 -0.30651 2.24310 1.93659 2.04408 5.19564 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.844,1.0203,-.0654;2.0706,1.7789,.2749;2.798,1.1911,-.0434;-3.8755,-.0064,-.662;-3.2256,-.7009,-.8175;2.1353,1.7521,1.2371;-4.3745,-.3199,.0995;-.0016,.4684,-.3065;.8402,1.0184,-.0619;-2.0732,1.7816,.2649;-2.1409,1.7617,1.227;-2.801,1.1931,-.0517;3.8722,-.0082,-.6561;3.2222,-.701,-.8193;4.3652,-.3262,.1077;-.0043,-.9551,.1738;1.1333,-1.5736,-.3345;-.0012,-1.0038,1.5609;-1.1481,-1.5666,-.329; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 545.0665246782 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 2.140e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.844,1.0203,-.0654;2.0706,1.7789,.2749;2.798,1.1911,-.0434;-3.8755,-.0064,-.662;-3.2256,-.7009,-.8175;2.1353,1.7521,1.2371;-4.3745,-.3199,.0995;-.0016,.4684,-.3065;.8402,1.0184,-.0619;-2.0732,1.7816,.2649;-2.1409,1.7617,1.227;-2.801,1.1931,-.0517;3.8722,-.0082,-.6561;3.2222,-.701,-.8193;4.3652,-.3262,.1077;-.0043,-.9551,.1738;1.1333,-1.5736,-.3345;-.0012,-1.0038,1.5609;-1.1481,-1.5666,-.329; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1355 GEPOL Volume 934.2777 GEPOL Surface-area 697.4794 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43821010 545.06652468 -1250.50473478 -2064.58877690 814.08404213 -0.06464770 -1406.55766168 701.11945158 2.00615980 41.000023321560 41.000023321560 82.000046643120 -44.220538285349 -3.737155611995 -47.957693897344 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7012 -681.6977 -681.5818 -531.1826 -530.6385 -530.6340 -530.6069 -530.6028 -192.2673 -35.7279 -34.4288 -34.3646 -31.5087 -30.7980 -30.6544 -30.3447 -30.1826 -17.7108 -17.3829 -16.4077 -16.3627 -16.1849 -16.1247 -15.9771 -15.3377 -15.0602 -13.4566 -13.0442 -13.0163 -12.7909 -12.6605 -12.5987 -12.4004 -12.1697 -11.9568 -11.5526 -11.3411 -10.5776 -10.4500 -10.3683 -10.3183 3.2443 3.5357 4.6426 5.0597 5.7275 6.1442 6.8201 7.2220 7.8431 8.2028 8.4991 8.5957 10.0832 10.3963 11.4712 12.9224 13.5326 14.8783 22.1032 22.1458 22.6218 23.4776 23.4965 24.4236 25.3037 25.4289 25.9203 26.4372 26.7655 27.1234 27.4598 28.0190 28.7581 29.5686 29.7271 29.9193 30.7963 31.1163 31.3056 31.4071 32.1630 32.1888 32.4699 32.6300 33.0138 33.4307 33.6622 34.0760 34.4442 35.1199 35.1527 36.1398 36.6076 36.7434 37.3257 37.3887 39.3000 39.8890 40.7179 42.0947 45.0535 45.9250 46.4551 47.3548 47.4113 47.7896 47.8824 47.9281 48.0362 48.0839 48.1121 48.4665 48.4901 48.6623 48.8155 48.9830 49.1690 49.1834 49.6350 51.6862 52.0741 52.5210 52.9383 53.1267 54.4989 56.2671 60.3171 65.0740 65.0975 66.6597 67.0520 68.2718 68.5046 69.2956 70.1373 72.5037 72.5520 74.2100 74.2476 76.4050 80.0039 82.1133 87.8638 88.8611 89.0596 270.3610 687.3902 688.6575 693.2332 695.0465 698.5218 890.4317 890.9118 898.9078 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.526287 -0.897198 0.475612 -0.872334 0.468329 0.475828 0.473497 -0.816722 0.526099 -0.897159 0.475978 0.475713 -0.872074 0.468342 0.473514 0.701090 -0.395676 -0.393366 -0.395763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4737 8.8972 0.5244 8.8723 0.5317 0.5242 0.5265 8.8167 0.4739 8.8972 0.5240 0.5243 8.8721 0.5317 0.5265 4.2989 9.3957 9.3934 9.3958 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5263 -0.8972 0.4756 -0.8723 0.4683 0.4758 0.4735 -0.8167 0.5261 -0.8972 0.4760 0.4757 -0.8721 0.4683 0.4735 0.7011 -0.3957 -0.3934 -0.3958 0.7439 1.6789 0.7984 1.6847 0.7787 0.7590 0.7605 1.8164 0.7443 1.6790 0.7589 0.7983 1.6849 0.7784 0.7605 3.6681 1.0043 1.0101 1.0044 0.7439 1.6789 0.7984 1.6847 0.7787 0.7590 0.7605 1.8164 0.7443 1.6790 0.7589 0.7983 1.6849 0.7784 0.7605 3.6681 1.0043 1.0101 1.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5031 0.2360 0.6395 0.7580 0.2355 0.1586 0.7431 0.7622 0.1588 0.5039 0.7545 0.7579 0.6392 0.7437 0.7622 0.9376 0.9754 0.9367 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006437532 -705.382313489108 0.01317 -0.01766 -0.00450 10.85409 -10.20012 0.65397 -0.30651 2.24313 1.93662 2.04406 5.19559