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:1.5672,.4186,-.4562;.2521,.6286,2.2062;.0846,1.5623,2.0151;-2.1602,-.5538,2.3724;-2.5103,-.3019,1.5073;-.6401,.2252,2.3237;-1.9263,-1.4845,2.2641;1.1673,-.3618,.0919;.7979,.0364,.9768;-.1409,3.049,-.4118;-.4077,3.7727,-.9882;-.8248,2.3758,-.5317;1.997,1.6233,-1.2261;2.7896,1.9775,-.8054;1.271,2.2498,-.9916;.1496,-1.1623,-.68;-.3787,-2.1118,.1802;-.8514,-.3149,-1.1545;.8044,-1.7646,-1.7441; 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 557.2886080104 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 2.093e-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 0.006 sec Total time needed 0.014 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:1.5672,.4186,-.4562;.2521,.6286,2.2062;.0846,1.5623,2.0151;-2.1602,-.5538,2.3724;-2.5103,-.3019,1.5073;-.6401,.2252,2.3237;-1.9263,-1.4845,2.2641;1.1673,-.3618,.0919;.7979,.0364,.9768;-.1409,3.049,-.4118;-.4077,3.7727,-.9882;-.8248,2.3758,-.5317;1.997,1.6233,-1.2261;2.7896,1.9775,-.8054;1.271,2.2498,-.9916;.1496,-1.1623,-.68;-.3787,-2.1118,.1802;-.8514,-.3149,-1.1545;.8044,-1.7646,-1.7441; 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 1369 GEPOL Volume 942.6730 GEPOL Surface-area 714.5797 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43529834 557.28860801 -1262.72390635 -2089.11425348 826.39034712 -0.07330030 -1406.54503331 701.10973497 2.00616960 41.000021972552 41.000021972552 82.000043945104 -44.219650954467 -3.736801936605 -47.956452891072 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 -681.6080 -681.5371 -681.5270 -531.1430 -530.6799 -530.6434 -530.6260 -530.5948 -192.1615 -35.6302 -34.3461 -34.2592 -31.4891 -30.7844 -30.6479 -30.3451 -30.1593 -17.5648 -17.3210 -16.4311 -16.3302 -16.1740 -16.1398 -15.9129 -15.2479 -14.9658 -13.5520 -13.0744 -12.9941 -12.7590 -12.6327 -12.4688 -12.2220 -12.0396 -11.9002 -11.4608 -11.3145 -10.4929 -10.4505 -10.4247 -10.3615 2.7826 3.7710 4.6961 5.1027 5.6543 6.3085 6.5699 7.1028 7.6447 8.0638 8.3836 8.8155 9.9668 10.3989 11.3653 13.0676 13.6059 14.9951 21.6182 22.5880 22.8237 23.3283 23.7791 24.8648 25.0531 25.4233 25.7481 26.5192 26.6421 27.0500 27.4554 28.0424 28.3549 29.3924 29.9710 30.1610 30.7704 30.8765 31.1329 31.4995 32.2531 32.4699 32.7975 33.1031 33.2251 33.6344 33.9963 34.7002 34.8391 35.0209 35.2987 35.7748 36.3124 36.5224 37.0688 37.3687 37.5673 38.3088 40.7026 41.5428 45.1922 45.8857 46.1743 46.9403 47.5391 47.6583 47.7621 47.8972 47.9702 48.1990 48.2849 48.4100 48.4719 48.6539 48.7937 49.0305 49.0736 49.2353 49.5017 51.4741 51.9984 52.5368 52.8752 53.7485 54.8962 56.9619 60.2123 64.8196 64.9377 66.9914 67.3455 68.5074 68.7884 69.4907 69.9030 72.3461 72.6347 74.1704 74.8187 76.0741 79.9802 82.4153 88.0841 88.8747 89.0182 270.2627 686.9403 688.1605 693.0839 695.1973 698.7029 890.6050 891.2892 899.3702 -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 0.521421 -0.901602 0.472866 -0.865405 0.475787 0.478389 0.473270 -0.816757 0.524548 -0.867784 0.475927 0.472296 -0.898189 0.476295 0.475647 0.696636 -0.395199 -0.404251 -0.393897 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 0.4786 8.9016 0.5271 8.8654 0.5242 0.5216 0.5267 8.8168 0.4755 8.8678 0.5241 0.5277 8.8982 0.5237 0.5244 4.3034 9.3952 9.4043 9.3939 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 0.5214 -0.9016 0.4729 -0.8654 0.4758 0.4784 0.4733 -0.8168 0.5245 -0.8678 0.4759 0.4723 -0.8982 0.4763 0.4756 0.6966 -0.3952 -0.4043 -0.3939 0.7493 1.6710 0.7661 1.6972 0.7597 0.7960 0.7651 1.8199 0.7451 1.6904 0.7584 0.7659 1.6764 0.7587 0.7974 3.6780 1.0044 0.9953 1.0045 0.7493 1.6710 0.7661 1.6972 0.7597 0.7960 0.7651 1.8199 0.7451 1.6904 0.7584 0.7659 1.6764 0.7587 0.7974 3.6780 1.0044 0.9953 1.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5099 0.2361 0.7546 0.6352 0.2359 0.7564 0.1598 0.7550 0.5033 0.7505 0.7589 0.7536 0.1527 0.7581 0.6430 0.9572 0.9458 0.9726 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006805274 -705.381345322689 0.05233 -0.76459 -0.71226 15.40590 -11.60091 3.80499 8.25505 -7.34684 0.90822 3.97620 10.10669 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:1.5626,.4197,-.459;.2586,.636,2.205;.0827,1.5634,2.0059;-2.1592,-.5461,2.3712;-2.5268,-.2987,1.5147;-.6321,.2252,2.3277;-1.933,-1.4767,2.2626;1.1663,-.3644,.0859;.799,.0371,.9716;-.1392,3.0556,-.4059;-.4088,3.7704,-.9918;-.8195,2.3822,-.5174;1.9976,1.6281,-1.2219;2.7879,1.9827,-.7992;1.2699,2.2515,-.9843;.1518,-1.171,-.6861;-.3691,-2.1242,.1762;-.8584,-.3338,-1.1589;.8099,-1.7735,-1.7482; 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 556.5814679555 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 2.106e-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 0.005 sec Total time needed 0.012 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:1.5626,.4197,-.459;.2586,.636,2.205;.0827,1.5634,2.0059;-2.1592,-.5461,2.3712;-2.5268,-.2987,1.5147;-.6321,.2252,2.3277;-1.933,-1.4767,2.2626;1.1663,-.3644,.0859;.799,.0371,.9716;-.1392,3.0556,-.4059;-.4088,3.7704,-.9918;-.8195,2.3822,-.5174;1.9976,1.6281,-1.2219;2.7879,1.9827,-.7992;1.2699,2.2515,-.9843;.1518,-1.171,-.6861;-.3691,-2.1242,.1762;-.8584,-.3338,-1.1589;.8099,-1.7735,-1.7482; 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 1366 GEPOL Volume 942.9283 GEPOL Surface-area 716.2106 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43516650 556.58146796 -1262.01663446 -2087.68091250 825.66427804 -0.07365358 -1406.55020986 701.11504336 2.00616179 41.000033801069 41.000033801069 82.000067602138 -44.220694945315 -3.736706905607 -47.957401850922 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 -681.5948 -681.5425 -681.5308 -531.1602 -530.6571 -530.6319 -530.6234 -530.5897 -192.1718 -35.6250 -34.3316 -34.2648 -31.4883 -30.7928 -30.6652 -30.3593 -30.1695 -17.5719 -17.2960 -16.4327 -16.3316 -16.1843 -16.1500 -15.9199 -15.2455 -14.9576 -13.5502 -13.0824 -12.9963 -12.7541 -12.6434 -12.4607 -12.2264 -12.0389 -11.8987 -11.4587 -11.3210 -10.4999 -10.4539 -10.4265 -10.3576 2.7848 3.7788 4.7048 5.1389 5.6679 6.3187 6.5784 7.1026 7.6241 8.0469 8.3838 8.7931 9.9129 10.3884 11.3463 13.0701 13.5838 14.9822 21.6382 22.6179 22.8271 23.3161 23.7837 24.8604 25.0865 25.4422 25.7781 26.5627 26.6621 27.0783 27.4824 28.0694 28.3440 29.3977 29.9946 30.1875 30.7704 30.8752 31.1455 31.5075 32.2549 32.4639 32.8056 33.0714 33.2101 33.6070 33.9672 34.7113 34.8748 35.0231 35.2970 35.7455 36.2930 36.5097 37.0559 37.3345 37.5553 38.2689 40.7109 41.5336 45.1628 45.9016 46.2007 46.9293 47.5228 47.6605 47.7488 47.8960 47.9458 48.1886 48.2802 48.3951 48.4706 48.6279 48.7617 49.0177 49.0692 49.2200 49.4718 51.4864 51.9969 52.5152 52.8439 53.6656 54.8823 56.9208 60.1790 64.8920 64.9984 66.9018 67.3392 68.5018 68.8113 69.4766 69.8819 72.4706 72.7145 74.2135 74.7316 76.0185 79.8583 82.3531 88.0331 88.8499 89.0109 270.2175 686.9540 688.1706 693.0571 695.1662 698.6682 890.5894 891.2665 899.3200 -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 0.521374 -0.901375 0.472665 -0.865047 0.475517 0.478402 0.473176 -0.817036 0.523989 -0.867361 0.475892 0.472402 -0.898293 0.476177 0.475597 0.697975 -0.396192 -0.403983 -0.393880 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 0.4786 8.9014 0.5273 8.8650 0.5245 0.5216 0.5268 8.8170 0.4760 8.8674 0.5241 0.5276 8.8983 0.5238 0.5244 4.3020 9.3962 9.4040 9.3939 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 0.5214 -0.9014 0.4727 -0.8650 0.4755 0.4784 0.4732 -0.8170 0.5240 -0.8674 0.4759 0.4724 -0.8983 0.4762 0.4756 0.6980 -0.3962 -0.4040 -0.3939 0.7494 1.6718 0.7662 1.6975 0.7598 0.7958 0.7649 1.8198 0.7458 1.6911 0.7584 0.7654 1.6762 0.7588 0.7974 3.6762 1.0026 0.9959 1.0046 0.7494 1.6718 0.7662 1.6975 0.7598 0.7958 0.7649 1.8198 0.7458 1.6911 0.7584 0.7654 1.6762 0.7588 0.7974 3.6762 1.0026 0.9959 1.0046 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5101 0.2360 0.7546 0.6359 0.2359 0.7570 0.1590 0.7554 0.5039 0.7491 0.7591 0.7539 0.1529 0.7583 0.6429 0.9562 0.9472 0.9726 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006790019 -705.381487872808 0.01416 -0.76164 -0.74748 15.49028 -11.68295 3.80733 8.29658 -7.38157 0.91501 3.98644 10.13272 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:1.5572,.4183,-.4638;.2627,.6421,2.1994;.0911,1.5672,1.9933;-2.1574,-.5392,2.3731;-2.5445,-.2899,1.5268;-.6321,.2366,2.3171;-1.9374,-1.4694,2.2579;1.1646,-.37,.0774;.8005,.0356,.9629;-.1372,3.0659,-.3966;-.4112,3.7682,-.9959;-.8135,2.3887,-.4963;1.996,1.6364,-1.2134;2.785,1.9891,-.7874;1.2686,2.2593,-.9737;.1543,-1.1864,-.6922;-.3573,-2.143,.174;-.8653,-.3595,-1.1611;.8162,-1.7864,-1.7533; 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 555.7481071854 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 2.119e-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 0.018 sec Total time needed 0.025 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:1.5572,.4183,-.4638;.2627,.6421,2.1994;.0911,1.5672,1.9933;-2.1574,-.5392,2.3731;-2.5445,-.2899,1.5268;-.6321,.2366,2.3171;-1.9374,-1.4694,2.2579;1.1646,-.37,.0774;.8005,.0356,.9629;-.1372,3.0659,-.3966;-.4112,3.7682,-.9959;-.8135,2.3887,-.4963;1.996,1.6364,-1.2134;2.785,1.9891,-.7874;1.2686,2.2593,-.9737;.1543,-1.1864,-.6922;-.3573,-2.143,.174;-.8653,-.3595,-1.1611;.8162,-1.7864,-1.7533; 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 1369 GEPOL Volume 943.5723 GEPOL Surface-area 718.3012 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43500156 555.74810719 -1261.18310874 -2085.99744567 824.81433693 -0.07421682 -1406.55210803 701.11710647 2.00615859 41.000045597748 41.000045597748 82.000091195497 -44.220960305955 -3.736557816238 -47.957518122193 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 -681.5846 -681.5468 -681.5394 -531.1722 -530.6568 -530.6377 -530.6213 -530.5829 -192.1825 -35.6222 -34.3224 -34.2734 -31.4857 -30.7964 -30.6765 -30.3645 -30.1734 -17.5849 -17.2652 -16.4282 -16.3245 -16.1923 -16.1519 -15.9277 -15.2460 -14.9533 -13.5475 -13.0865 -12.9976 -12.7510 -12.6522 -12.4592 -12.2309 -12.0402 -11.9026 -11.4599 -11.3197 -10.5026 -10.4574 -10.4253 -10.3605 2.7779 3.7789 4.7086 5.1666 5.6711 6.3116 6.5796 7.0917 7.6087 8.0225 8.3852 8.7966 9.8602 10.3865 11.3246 13.0678 13.5692 14.9668 21.6659 22.6377 22.8416 23.3067 23.7817 24.8599 25.1013 25.4467 25.7985 26.5829 26.6643 27.0925 27.5156 28.1013 28.3457 29.4008 30.0229 30.1962 30.7671 30.8825 31.1453 31.5075 32.2517 32.4453 32.8135 33.0537 33.1917 33.5939 33.9247 34.7060 34.8993 35.0603 35.2866 35.6992 36.2648 36.4974 37.0301 37.3077 37.5331 38.2365 40.7189 41.5263 45.1634 45.8975 46.1956 46.9135 47.5080 47.6673 47.7297 47.8975 47.9295 48.1868 48.2757 48.3853 48.4693 48.6054 48.7422 48.9969 49.0549 49.2017 49.4407 51.4984 51.9958 52.4791 52.8182 53.5763 54.8774 56.9045 60.1260 64.9247 65.0125 66.8308 67.3430 68.5647 68.8291 69.4505 69.8558 72.4885 72.7391 74.2447 74.7073 75.9762 79.7457 82.2787 88.0021 88.8249 88.9845 270.1791 686.9463 688.1593 693.0633 695.1554 698.6239 890.5802 891.2337 899.2838 -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 0.521335 -0.901473 0.472445 -0.865006 0.475469 0.478319 0.473263 -0.817232 0.523242 -0.867100 0.475986 0.472675 -0.898656 0.475948 0.475534 0.699585 -0.397348 -0.403234 -0.393751 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 0.4787 8.9015 0.5276 8.8650 0.5245 0.5217 0.5267 8.8172 0.4768 8.8671 0.5240 0.5273 8.8987 0.5241 0.5245 4.3004 9.3973 9.4032 9.3938 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 0.5213 -0.9015 0.4724 -0.8650 0.4755 0.4783 0.4733 -0.8172 0.5232 -0.8671 0.4760 0.4727 -0.8987 0.4759 0.4755 0.6996 -0.3973 -0.4032 -0.3938 0.7495 1.6718 0.7664 1.6973 0.7597 0.7957 0.7647 1.8198 0.7468 1.6917 0.7583 0.7647 1.6756 0.7590 0.7975 3.6741 1.0008 0.9969 1.0050 0.7495 1.6718 0.7664 1.6973 0.7597 0.7957 0.7647 1.8198 0.7468 1.6917 0.7583 0.7647 1.6756 0.7590 0.7975 3.6741 1.0008 0.9969 1.0050 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5107 0.2355 0.7547 0.6363 0.2356 0.7573 0.1586 0.7554 0.5052 0.7470 0.7590 0.7541 0.1533 0.7585 0.6426 0.9550 0.9493 0.9727 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006773972 -705.381558249919 -0.02652 -0.75282 -0.77934 15.62926 -11.80459 3.82467 8.32518 -7.42026 0.90492 4.00679 10.18445 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:1.553,.4154,-.47;.267,.6492,2.1892;.0915,1.572,1.9743;-2.1536,-.5303,2.3723;-2.5602,-.2768,1.536;-.6265,.2412,2.31;-1.9389,-1.461,2.2491;1.1641,-.3761,.0686;.802,.0317,.9527;-.1351,3.0775,-.3875;-.4153,3.7666,-.9997;-.8087,2.3947,-.4718;1.994,1.6448,-1.2042;2.7816,1.9936,-.7723;1.2667,2.2669,-.9613;.1563,-1.2021,-.6957;-.3455,-2.1601,.1761;-.8712,-.3844,-1.1602;.8194,-1.7994,-1.7572; 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 555.1689357111 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 2.122e-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 0.006 sec Total time needed 0.013 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:1.553,.4154,-.47;.267,.6492,2.1892;.0915,1.572,1.9743;-2.1536,-.5303,2.3723;-2.5602,-.2768,1.536;-.6265,.2412,2.31;-1.9389,-1.461,2.2491;1.1641,-.3761,.0686;.802,.0317,.9527;-.1351,3.0775,-.3875;-.4153,3.7666,-.9997;-.8087,2.3947,-.4718;1.994,1.6448,-1.2042;2.7816,1.9936,-.7723;1.2667,2.2669,-.9613;.1563,-1.2021,-.6957;-.3455,-2.1601,.1761;-.8712,-.3844,-1.1602;.8194,-1.7994,-1.7572; 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 1373 GEPOL Volume 944.1596 GEPOL Surface-area 720.1402 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43493865 555.16893571 -1260.60387436 -2084.82478604 824.22091168 -0.07459767 -1406.54893714 701.11399849 2.00616296 41.000053888398 41.000053888398 82.000107776796 -44.220481807978 -3.736429229884 -47.956911037862 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 -681.5794 -681.5496 -681.5467 -531.1772 -530.6631 -530.6497 -530.6166 -530.5776 -192.1873 -35.6239 -34.3212 -34.2807 -31.4863 -30.7900 -30.6769 -30.3581 -30.1690 -17.5976 -17.2464 -16.4237 -16.3181 -16.1875 -16.1449 -15.9355 -15.2488 -14.9545 -13.5448 -13.0888 -12.9989 -12.7506 -12.6580 -12.4525 -12.2330 -12.0420 -11.9060 -11.4625 -11.3174 -10.5035 -10.4593 -10.4226 -10.3559 2.7624 3.7745 4.7051 5.1898 5.6662 6.2992 6.5762 7.0808 7.6031 7.9958 8.3905 8.8053 9.8315 10.3983 11.3070 13.0671 13.5677 14.9632 21.6758 22.6458 22.8580 23.2897 23.7814 24.8480 25.1088 25.4473 25.8113 26.5796 26.6664 27.0958 27.5431 28.1191 28.3428 29.4055 30.0487 30.2078 30.7586 30.8806 31.1484 31.5120 32.2476 32.4200 32.8197 33.0413 33.1839 33.5829 33.8904 34.6973 34.8896 35.1509 35.2720 35.6563 36.2411 36.4927 37.0197 37.2861 37.5160 38.2235 40.7244 41.5273 45.1773 45.8976 46.1813 46.9108 47.4971 47.6798 47.7144 47.9101 47.9223 48.1885 48.2779 48.3821 48.4695 48.5939 48.7388 48.9849 49.0444 49.1871 49.4280 51.5103 52.0019 52.4417 52.8155 53.5143 54.8854 56.9005 60.0869 64.9154 64.9928 66.7910 67.3602 68.5331 68.8397 69.4448 69.8356 72.4883 72.7402 74.2679 74.7118 75.9471 79.7051 82.2216 87.9925 88.8236 88.9636 270.1644 686.9335 688.1408 693.0714 695.1487 698.5972 890.5830 891.2135 899.2724 -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 0.521344 -0.901788 0.472312 -0.865166 0.475434 0.478273 0.473388 -0.817246 0.522760 -0.866896 0.476149 0.473011 -0.899121 0.475709 0.475461 0.700238 -0.398100 -0.402294 -0.393466 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 0.4787 8.9018 0.5277 8.8652 0.5246 0.5217 0.5266 8.8172 0.4772 8.8669 0.5239 0.5270 8.8991 0.5243 0.5245 4.2998 9.3981 9.4023 9.3935 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 0.5213 -0.9018 0.4723 -0.8652 0.4754 0.4783 0.4734 -0.8172 0.5228 -0.8669 0.4761 0.4730 -0.8991 0.4757 0.4755 0.7002 -0.3981 -0.4023 -0.3935 0.7497 1.6715 0.7666 1.6969 0.7596 0.7957 0.7646 1.8199 0.7475 1.6922 0.7581 0.7640 1.6747 0.7592 0.7975 3.6732 0.9997 0.9981 1.0054 0.7497 1.6715 0.7666 1.6969 0.7596 0.7957 0.7646 1.8199 0.7475 1.6922 0.7581 0.7640 1.6747 0.7592 0.7975 3.6732 0.9997 0.9981 1.0054 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5113 0.2349 0.7546 0.6366 0.2349 0.7576 0.1581 0.7552 0.5066 0.7453 0.7588 0.7542 0.1537 0.7588 0.6423 0.9541 0.9515 0.9730 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006765356 -705.381596914937 -0.06451 -0.74994 -0.81444 15.75656 -11.92910 3.82746 8.33721 -7.43766 0.89956 4.01522 10.20588 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:1.5433,.4104,-.4899;.2708,.6651,2.163;.0944,1.585,1.9327;-2.1463,-.5155,2.3685;-2.5884,-.2463,1.5538;-.6222,.2583,2.2859;-1.9371,-1.445,2.2216;1.1618,-.3844,.0473;.8016,.0314,.9252;-.1248,3.102,-.3623;-.4318,3.754,-1.0057;-.7857,2.3977,-.3993;1.991,1.6638,-1.1877;2.7743,2.0008,-.7375;1.2634,2.283,-.9372;.159,-1.2349,-.7001;-.3193,-2.1913,.189;-.8864,-.4401,-1.1584;.8227,-1.8305,-1.761; 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 554.2197558637 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 2.120e-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 0.012 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" 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:1.5433,.4104,-.4899;.2708,.6651,2.163;.0944,1.585,1.9327;-2.1463,-.5155,2.3685;-2.5884,-.2463,1.5538;-.6222,.2583,2.2859;-1.9371,-1.445,2.2216;1.1618,-.3844,.0473;.8016,.0314,.9252;-.1248,3.102,-.3623;-.4318,3.754,-1.0057;-.7857,2.3977,-.3993;1.991,1.6638,-1.1877;2.7743,2.0008,-.7375;1.2634,2.283,-.9372;.159,-1.2349,-.7001;-.3193,-2.1913,.189;-.8864,-.4401,-1.1584;.8227,-1.8305,-1.761; 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 1378 GEPOL Volume 944.9208 GEPOL Surface-area 722.6402 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43487720 554.21975586 -1259.65463306 -2082.85087247 823.19623940 -0.07572773 -1406.52488435 701.09000715 2.00619731 41.000053451646 41.000053451646 82.000106903292 -44.217719825007 -3.736146497034 -47.953866322041 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 -681.5724 -681.5676 -681.5541 -531.2034 -530.6562 -530.6473 -530.5937 -530.5583 -192.1991 -35.6319 -34.3299 -34.2907 -31.4984 -30.7654 -30.6560 -30.3311 -30.1509 -17.6282 -17.2198 -16.4096 -16.3005 -16.1726 -16.1063 -15.9526 -15.2567 -14.9619 -13.5337 -13.0853 -12.9973 -12.7504 -12.6644 -12.4405 -12.2314 -12.0475 -11.9147 -11.4697 -11.3185 -10.4995 -10.4463 -10.4132 -10.3468 2.7209 3.7667 4.6934 5.2526 5.6415 6.2722 6.5697 7.0601 7.6048 7.9431 8.4107 8.8367 9.7880 10.4318 11.2660 13.0656 13.5735 14.9608 21.7168 22.6412 22.8976 23.2629 23.7814 24.8273 25.1234 25.4473 25.8424 26.5434 26.6637 27.0721 27.6008 28.1490 28.3438 29.4093 30.1114 30.2198 30.7201 30.8907 31.1785 31.5320 32.2368 32.3612 32.8335 33.0278 33.1858 33.5857 33.8385 34.6561 34.8470 35.2372 35.3674 35.5994 36.1853 36.4906 37.0164 37.2883 37.4880 38.2375 40.7383 41.5283 45.1936 45.8979 46.1568 46.9152 47.4760 47.6706 47.7234 47.9149 47.9397 48.2099 48.2861 48.3809 48.4850 48.5800 48.7448 48.9706 49.0316 49.1740 49.4104 51.5381 51.9953 52.3498 52.8212 53.4264 54.9209 56.8985 60.0055 64.8275 64.9421 66.7118 67.3951 68.5388 68.8473 69.4333 69.8036 72.4407 72.6866 74.3233 74.7560 75.9125 79.6498 82.1078 87.9707 88.8291 88.9308 270.1375 686.9217 688.1267 693.1281 695.1802 698.5672 890.5891 891.1834 899.2585 -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 0.521523 -0.902282 0.472083 -0.865058 0.475209 0.477936 0.473374 -0.817786 0.521881 -0.865874 0.476311 0.473487 -0.900016 0.475052 0.475044 0.701640 -0.399323 -0.400496 -0.392704 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 0.4785 8.9023 0.5279 8.8651 0.5248 0.5221 0.5266 8.8178 0.4781 8.8659 0.5237 0.5265 8.9000 0.5249 0.5250 4.2984 9.3993 9.4005 9.3927 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 0.5215 -0.9023 0.4721 -0.8651 0.4752 0.4779 0.4734 -0.8178 0.5219 -0.8659 0.4763 0.4735 -0.9000 0.4751 0.4750 0.7016 -0.3993 -0.4005 -0.3927 0.7501 1.6707 0.7671 1.6966 0.7597 0.7960 0.7648 1.8193 0.7489 1.6939 0.7580 0.7631 1.6731 0.7597 0.7981 3.6714 0.9979 1.0004 1.0066 0.7501 1.6707 0.7671 1.6966 0.7597 0.7960 0.7648 1.8193 0.7489 1.6939 0.7580 0.7631 1.6731 0.7597 0.7981 3.6714 0.9979 1.0004 1.0066 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5121 0.2341 0.7543 0.6372 0.2338 0.7581 0.1579 0.7548 0.5092 0.7416 0.7584 0.7538 0.1555 0.7594 0.6412 0.9521 0.9557 0.9740 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006762837 -705.381575878650 -0.13058 -0.75245 -0.88303 16.02588 -12.19430 3.83158 8.33267 -7.44840 0.88427 4.03022 10.24401 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:1.5462,.411,-.4876;.2677,.6614,2.1659;.0939,1.5828,1.9399;-2.1487,-.5206,2.3656;-2.5759,-.2514,1.5453;-.6258,.2562,2.2878;-1.9335,-1.4487,2.2206;1.1638,-.3822,.0518;.8033,.0305,.9312;-.1275,3.0958,-.3664;-.4261,3.7594,-.997;-.7949,2.4018,-.415;1.9902,1.6591,-1.1933;2.7748,1.996,-.7455;1.2633,2.2792,-.9425;.1581,-1.2283,-.6951;-.3226,-2.1824,.1937;-.8847,-.4302,-1.1544;.8187,-1.8259,-1.7569; 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 554.7074137799 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 2.116e-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 0.006 sec Total time needed 0.013 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:1.5462,.411,-.4876;.2677,.6614,2.1659;.0939,1.5828,1.9399;-2.1487,-.5206,2.3656;-2.5759,-.2514,1.5453;-.6258,.2562,2.2878;-1.9335,-1.4487,2.2206;1.1638,-.3822,.0518;.8033,.0305,.9312;-.1275,3.0958,-.3664;-.4261,3.7594,-.997;-.7949,2.4018,-.415;1.9902,1.6591,-1.1933;2.7748,1.996,-.7455;1.2633,2.2792,-.9425;.1581,-1.2283,-.6951;-.3226,-2.1824,.1937;-.8847,-.4302,-1.1544;.8187,-1.8259,-1.7569; 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 1376 GEPOL Volume 944.4954 GEPOL Surface-area 721.6596 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43498619 554.70741378 -1260.14239997 -2083.82906364 823.68666366 -0.07535797 -1406.54541433 701.11042814 2.00616816 41.000049874193 41.000049874193 82.000099748386 -44.220294043176 -3.736420103702 -47.956714146878 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 -681.5770 -681.5597 -681.5520 -531.1912 -530.6545 -530.6378 -530.5980 -530.5666 -192.1906 -35.6332 -34.3298 -34.2897 -31.4972 -30.7802 -30.6761 -30.3457 -30.1596 -17.6194 -17.2338 -16.4218 -16.3078 -16.1889 -16.1321 -15.9504 -15.2552 -14.9638 -13.5379 -13.0850 -13.0014 -12.7541 -12.6607 -12.4485 -12.2325 -12.0471 -11.9129 -11.4679 -11.3193 -10.4995 -10.4545 -10.4158 -10.3501 2.7381 3.7792 4.7007 5.2437 5.6584 6.2902 6.5836 7.0698 7.6155 7.9623 8.4090 8.8325 9.8104 10.4299 11.2814 13.0713 13.5831 14.9737 21.7069 22.6413 22.8896 23.2717 23.7872 24.8306 25.1146 25.4485 25.8308 26.5631 26.6786 27.1026 27.5906 28.1344 28.3462 29.4089 30.1014 30.2111 30.7408 30.8913 31.1736 31.5227 32.2442 32.3664 32.8347 33.0428 33.1921 33.5936 33.8590 34.6739 34.8582 35.2429 35.3375 35.6046 36.1998 36.4928 37.0394 37.2997 37.4981 38.2711 40.7335 41.5427 45.1896 45.9178 46.1630 46.9165 47.4758 47.6834 47.7145 47.9098 47.9322 48.1999 48.2775 48.3791 48.4756 48.5945 48.7528 48.9789 49.0426 49.1723 49.4165 51.5344 51.9913 52.3721 52.8340 53.4606 54.9112 56.9132 60.0437 64.9065 64.9887 66.7496 67.4059 68.5482 68.8450 69.4480 69.8256 72.4835 72.7880 74.3173 74.7640 75.9354 79.7064 82.1531 87.9879 88.8542 88.9449 270.1638 686.9383 688.1493 693.1222 695.1775 698.5798 890.5996 891.2029 899.2765 -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 0.521616 -0.902312 0.472109 -0.865141 0.475215 0.477960 0.473313 -0.817465 0.522227 -0.865947 0.476140 0.473415 -0.899829 0.475226 0.475298 0.700438 -0.398576 -0.400846 -0.392840 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 0.4784 8.9023 0.5279 8.8651 0.5248 0.5220 0.5267 8.8175 0.4778 8.8659 0.5239 0.5266 8.8998 0.5248 0.5247 4.2996 9.3986 9.4008 9.3928 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 0.5216 -0.9023 0.4721 -0.8651 0.4752 0.4780 0.4733 -0.8175 0.5222 -0.8659 0.4761 0.4734 -0.8998 0.4752 0.4753 0.7004 -0.3986 -0.4008 -0.3928 0.7499 1.6705 0.7671 1.6966 0.7597 0.7960 0.7650 1.8196 0.7484 1.6938 0.7581 0.7632 1.6736 0.7595 0.7978 3.6730 0.9989 0.9999 1.0063 0.7499 1.6705 0.7671 1.6966 0.7597 0.7960 0.7650 1.8196 0.7484 1.6938 0.7581 0.7632 1.6736 0.7595 0.7978 3.6730 0.9989 0.9999 1.0063 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5116 0.2345 0.7543 0.6370 0.2337 0.7579 0.1581 0.7547 0.5088 0.7429 0.7587 0.7540 0.1549 0.7592 0.6414 0.9528 0.9549 0.9738 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006769903 -705.381627409675 -0.10430 -0.74999 -0.85429 15.97913 -12.13599 3.84314 8.29732 -7.41604 0.88128 4.03437 10.25456 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:1.544,.4087,-.4984;.2655,.6658,2.1532;.095,1.5866,1.9222;-2.1449,-.524,2.3497;-2.5773,-.2374,1.5382;-.6284,.2627,2.2737;-1.9225,-1.4469,2.1816;1.1684,-.3847,.046;.8103,.0259,.9261;-.1234,3.1122,-.3561;-.4266,3.764,-.9942;-.798,2.4247,-.3776;1.9834,1.6628,-1.1947;2.7683,1.9884,-.7391;1.2589,2.2834,-.936;.1584,-1.2413,-.6827;-.3063,-2.1879,.2213;-.8955,-.456,-1.1383;.8106,-1.8436,-1.7469; 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 554.8953056705 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 2.112e-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 0.012 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" 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:1.544,.4087,-.4984;.2655,.6658,2.1532;.095,1.5866,1.9222;-2.1449,-.524,2.3497;-2.5773,-.2374,1.5382;-.6284,.2627,2.2737;-1.9225,-1.4469,2.1816;1.1684,-.3847,.046;.8103,.0259,.9261;-.1234,3.1122,-.3561;-.4266,3.764,-.9942;-.798,2.4247,-.3776;1.9834,1.6628,-1.1947;2.7683,1.9884,-.7391;1.2589,2.2834,-.936;.1584,-1.2413,-.6827;-.3063,-2.1879,.2213;-.8955,-.456,-1.1383;.8106,-1.8436,-1.7469; 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 1375 GEPOL Volume 944.5758 GEPOL Surface-area 721.0905 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43511634 554.89530567 -1260.33042201 -2084.17127443 823.84085242 -0.07565771 -1406.55583571 701.12071937 2.00615357 41.000027681504 41.000027681504 82.000055363007 -44.221440445603 -3.736582624674 -47.958023070277 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 -681.5851 -681.5587 -681.5524 -531.1890 -530.6584 -530.6430 -530.5921 -530.5739 -192.1888 -35.6396 -34.3385 -34.2898 -31.5009 -30.7832 -30.6847 -30.3486 -30.1607 -17.6215 -17.2415 -16.4260 -16.3090 -16.1952 -16.1439 -15.9563 -15.2553 -14.9722 -13.5373 -13.0856 -13.0061 -12.7611 -12.6569 -12.4537 -12.2341 -12.0515 -11.9147 -11.4703 -11.3259 -10.4983 -10.4601 -10.4163 -10.3462 2.7308 3.7896 4.6962 5.2755 5.6603 6.3000 6.5951 7.0746 7.6458 7.9435 8.4097 8.8374 9.8144 10.4372 11.2739 13.0677 13.6036 14.9850 21.7230 22.6453 22.9001 23.2592 23.7899 24.8107 25.1105 25.4536 25.8304 26.5484 26.6898 27.1323 27.6156 28.1254 28.3443 29.4207 30.1384 30.2004 30.7457 30.8881 31.1715 31.5188 32.2432 32.3238 32.8464 33.0648 33.2033 33.6106 33.8551 34.6533 34.8328 35.2164 35.4209 35.5970 36.1856 36.4927 37.0798 37.3128 37.4957 38.4060 40.7261 41.5651 45.1678 45.9433 46.1601 46.9245 47.4564 47.6827 47.7249 47.8981 47.9408 48.1970 48.2739 48.3705 48.4656 48.6102 48.7759 48.9652 49.0498 49.1586 49.4060 51.5522 51.9642 52.3405 52.8703 53.4910 54.9062 56.9400 60.0533 64.9218 65.0123 66.7382 67.4394 68.5645 68.8282 69.4597 69.8424 72.4715 72.8619 74.3196 74.8031 75.9225 79.7460 82.1504 87.9793 88.8916 88.9539 270.1786 686.9506 688.1527 693.1295 695.1805 698.5614 890.6095 891.2161 899.2869 -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 0.521992 -0.902780 0.472233 -0.865455 0.475090 0.477871 0.473258 -0.817238 0.522272 -0.866075 0.476262 0.473809 -0.899921 0.475239 0.475455 0.699526 -0.398131 -0.400740 -0.392668 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 0.4780 8.9028 0.5278 8.8655 0.5249 0.5221 0.5267 8.8172 0.4777 8.8661 0.5237 0.5262 8.8999 0.5248 0.5245 4.3005 9.3981 9.4007 9.3927 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 0.5220 -0.9028 0.4722 -0.8655 0.4751 0.4779 0.4733 -0.8172 0.5223 -0.8661 0.4763 0.4738 -0.8999 0.4752 0.4755 0.6995 -0.3981 -0.4007 -0.3927 0.7496 1.6697 0.7671 1.6964 0.7599 0.7962 0.7658 1.8201 0.7484 1.6937 0.7579 0.7625 1.6737 0.7595 0.7977 3.6743 0.9996 1.0000 1.0065 0.7496 1.6697 0.7671 1.6964 0.7599 0.7962 0.7658 1.8201 0.7484 1.6937 0.7579 0.7625 1.6737 0.7595 0.7977 3.6743 0.9996 1.0000 1.0065 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5108 0.2348 0.7541 0.6369 0.2327 0.7579 0.1583 0.7538 0.5098 0.7432 0.7585 0.7541 0.1548 0.7591 0.6414 0.9518 0.9560 0.9740 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006780763 -705.381630043863 -0.10375 -0.75114 -0.85489 16.10250 -12.23224 3.87026 8.17335 -7.31746 0.85590 4.05491 10.30676 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:1.5434,.4095,-.4981;.2659,.6642,2.1563;.0945,1.5844,1.9249;-2.1446,-.5287,2.3354;-2.5721,-.2386,1.5227;-.6275,.2585,2.2743;-1.9179,-1.449,2.1619;1.171,-.3836,.0499;.8137,.0259,.9314;-.1209,3.1197,-.3536;-.4248,3.769,-.9955;-.7986,2.4351,-.3666;1.9776,1.6587,-1.2017;2.7644,1.9843,-.7503;1.2545,2.2805,-.9426;.1579,-1.2409,-.6722;-.3048,-2.1847,.2348;-.8969,-.4548,-1.1254;.8056,-1.8464,-1.7377; 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 555.2899770366 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 2.107e-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 0.013 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.5434,.4095,-.4981;.2659,.6642,2.1563;.0945,1.5844,1.9249;-2.1446,-.5287,2.3354;-2.5721,-.2386,1.5227;-.6275,.2585,2.2743;-1.9179,-1.449,2.1619;1.171,-.3836,.0499;.8137,.0259,.9314;-.1209,3.1197,-.3536;-.4248,3.769,-.9955;-.7986,2.4351,-.3666;1.9776,1.6587,-1.2017;2.7644,1.9843,-.7503;1.2545,2.2805,-.9426;.1579,-1.2409,-.6722;-.3048,-2.1847,.2348;-.8969,-.4548,-1.1254;.8056,-1.8464,-1.7377; 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 1374 GEPOL Volume 944.3839 GEPOL Surface-area 720.3465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43524144 555.28997704 -1260.72521848 -2084.95522296 824.23000449 -0.07557349 -1406.56079167 701.12555023 2.00614682 41.000016641426 41.000016641426 82.000033282851 -44.221814636622 -3.736673396227 -47.958488032849 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 -681.5997 -681.5535 -681.5467 -531.1823 -530.6609 -530.6528 -530.5991 -530.5789 -192.1876 -35.6414 -34.3429 -34.2875 -31.5000 -30.7871 -30.6832 -30.3541 -30.1645 -17.6178 -17.2469 -16.4261 -16.3169 -16.1968 -16.1445 -15.9549 -15.2561 -14.9740 -13.5394 -13.0912 -13.0061 -12.7636 -12.6563 -12.4600 -12.2360 -12.0548 -11.9139 -11.4713 -11.3246 -10.5006 -10.4604 -10.4209 -10.3459 2.7288 3.7964 4.6941 5.2767 5.6566 6.3111 6.5990 7.0796 7.6622 7.9498 8.4044 8.8302 9.8224 10.4350 11.2850 13.0660 13.6093 14.9883 21.7210 22.6526 22.8929 23.2549 23.7851 24.8036 25.1128 25.4548 25.8294 26.5463 26.6922 27.1220 27.6154 28.1267 28.3422 29.4279 30.1415 30.1938 30.7390 30.8828 31.1596 31.5049 32.2477 32.3194 32.8461 33.0778 33.2155 33.6249 33.8739 34.6580 34.8213 35.2142 35.4340 35.6010 36.1954 36.4904 37.1003 37.3229 37.4977 38.4989 40.7200 41.5689 45.1697 45.9340 46.1677 46.9323 47.4522 47.6833 47.7241 47.8954 47.9366 48.1953 48.2732 48.3686 48.4614 48.6114 48.7935 48.9576 49.0500 49.1625 49.4039 51.5526 51.9619 52.3490 52.8841 53.5303 54.8991 56.9743 60.0802 64.9223 65.0101 66.7633 67.4449 68.5510 68.8123 69.4646 69.8575 72.4913 72.8389 74.3143 74.7889 75.9384 79.7713 82.1935 87.9892 88.8888 88.9697 270.1920 686.9579 688.1557 693.1158 695.1774 698.5742 890.6096 891.2309 899.3055 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 0.522224 -0.902752 0.472455 -0.865621 0.475047 0.477964 0.473145 -0.816993 0.522353 -0.866441 0.476358 0.473859 -0.899619 0.475393 0.475491 0.698673 -0.397671 -0.401012 -0.392851 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 0.4778 8.9028 0.5275 8.8656 0.5250 0.5220 0.5269 8.8170 0.4776 8.8664 0.5236 0.5261 8.8996 0.5246 0.5245 4.3013 9.3977 9.4010 9.3929 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 0.5222 -0.9028 0.4725 -0.8656 0.4750 0.4780 0.4731 -0.8170 0.5224 -0.8664 0.4764 0.4739 -0.8996 0.4754 0.4755 0.6987 -0.3977 -0.4010 -0.3929 0.7492 1.6698 0.7668 1.6964 0.7601 0.7961 0.7662 1.8204 0.7482 1.6931 0.7579 0.7623 1.6741 0.7593 0.7978 3.6754 1.0004 0.9996 1.0062 0.7492 1.6698 0.7668 1.6964 0.7601 0.7961 0.7662 1.8204 0.7482 1.6931 0.7579 0.7623 1.6741 0.7593 0.7978 3.6754 1.0004 0.9996 1.0062 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5100 0.2351 0.7540 0.6368 0.2328 0.7578 0.1582 0.7533 0.5095 0.7444 0.7585 0.7541 0.1546 0.7590 0.6416 0.9515 0.9555 0.9738 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006791253 -705.381641441077 -0.08969 -0.75235 -0.84204 16.10019 -12.22427 3.87591 8.07847 -7.24471 0.83376 4.05301 10.30193 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:1.5434,.4095,-.4981;.2659,.6642,2.1563;.0945,1.5844,1.9249;-2.1446,-.5287,2.3354;-2.5721,-.2386,1.5227;-.6275,.2585,2.2743;-1.9179,-1.449,2.1619;1.171,-.3836,.0499;.8137,.0259,.9314;-.1209,3.1197,-.3536;-.4248,3.769,-.9955;-.7986,2.4351,-.3666;1.9776,1.6587,-1.2017;2.7644,1.9843,-.7503;1.2545,2.2805,-.9426;.1579,-1.2409,-.6722;-.3048,-2.1847,.2348;-.8969,-.4548,-1.1254;.8056,-1.8464,-1.7377; 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 555.2899770366 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 2.107e-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 0.017 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:1.5434,.4095,-.4981;.2659,.6642,2.1563;.0945,1.5844,1.9249;-2.1446,-.5287,2.3354;-2.5721,-.2386,1.5227;-.6275,.2585,2.2743;-1.9179,-1.449,2.1619;1.171,-.3836,.0499;.8137,.0259,.9314;-.1209,3.1197,-.3536;-.4248,3.769,-.9955;-.7986,2.4351,-.3666;1.9776,1.6587,-1.2017;2.7644,1.9843,-.7503;1.2545,2.2805,-.9426;.1579,-1.2409,-.6722;-.3048,-2.1847,.2348;-.8969,-.4548,-1.1254;.8056,-1.8464,-1.7377; 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 1374 GEPOL Volume 944.3839 GEPOL Surface-area 720.3465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43522567 555.28997704 -1260.72520271 -2084.95403005 824.22882734 -0.07557426 -1406.55971592 701.12449025 2.00614832 41.000016642852 41.000016642852 82.000033285704 -44.221785718540 -3.736672024936 -47.958457743477 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 -681.5924 -681.5551 -681.5484 -531.1850 -530.6556 -530.6548 -530.5960 -530.5768 -192.1848 -35.6403 -34.3412 -34.2872 -31.5004 -30.7862 -30.6830 -30.3534 -30.1641 -17.6172 -17.2473 -16.4262 -16.3162 -16.1951 -16.1447 -15.9544 -15.2554 -14.9729 -13.5390 -13.0902 -13.0061 -12.7629 -12.6552 -12.4588 -12.2361 -12.0538 -11.9130 -11.4704 -11.3250 -10.4998 -10.4608 -10.4203 -10.3447 2.7290 3.7969 4.6943 5.2769 5.6565 6.3114 6.5993 7.0799 7.6628 7.9503 8.4046 8.8305 9.8225 10.4351 11.2860 13.0673 13.6105 14.9895 21.7211 22.6528 22.8929 23.2553 23.7849 24.8042 25.1129 25.4553 25.8296 26.5470 26.6927 27.1217 27.6163 28.1268 28.3427 29.4283 30.1416 30.1944 30.7389 30.8836 31.1596 31.5057 32.2481 32.3198 32.8466 33.0787 33.2162 33.6252 33.8746 34.6580 34.8217 35.2146 35.4342 35.6013 36.1959 36.4909 37.1010 37.3235 37.4981 38.4999 40.7201 41.5690 45.1705 45.9345 46.1685 46.9329 47.4523 47.6839 47.7248 47.8951 47.9371 48.1956 48.2749 48.3686 48.4613 48.6122 48.7942 48.9582 49.0507 49.1624 49.4041 51.5528 51.9622 52.3496 52.8849 53.5306 54.8995 56.9749 60.0812 64.9226 65.0106 66.7648 67.4460 68.5518 68.8125 69.4660 69.8587 72.4929 72.8381 74.3144 74.7897 75.9382 79.7712 82.1942 87.9903 88.8895 88.9716 270.1945 686.9588 688.1577 693.1169 695.1794 698.5731 890.6111 891.2319 899.3067 -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 0.522226 -0.902721 0.472456 -0.865556 0.475012 0.477952 0.473114 -0.817070 0.522364 -0.866462 0.476341 0.473887 -0.899568 0.475409 0.475471 0.698722 -0.397616 -0.401064 -0.392897 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 0.4778 8.9027 0.5275 8.8656 0.5250 0.5220 0.5269 8.8171 0.4776 8.8665 0.5237 0.5261 8.8996 0.5246 0.5245 4.3013 9.3976 9.4011 9.3929 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 0.5222 -0.9027 0.4725 -0.8656 0.4750 0.4780 0.4731 -0.8171 0.5224 -0.8665 0.4763 0.4739 -0.8996 0.4754 0.4755 0.6987 -0.3976 -0.4011 -0.3929 0.7492 1.6699 0.7668 1.6965 0.7601 0.7961 0.7663 1.8202 0.7482 1.6931 0.7579 0.7623 1.6742 0.7593 0.7978 3.6754 1.0004 0.9996 1.0061 0.7492 1.6699 0.7668 1.6965 0.7601 0.7961 0.7663 1.8202 0.7482 1.6931 0.7579 0.7623 1.6742 0.7593 0.7978 3.6754 1.0004 0.9996 1.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5100 0.2352 0.7540 0.6368 0.2329 0.7579 0.1582 0.7533 0.5095 0.7444 0.7585 0.7541 0.1546 0.7590 0.6416 0.9516 0.9555 0.9738 0 7 0 12 1 2 1 5 1 8 3 4 3 5 3 6 7 8 7 15 9 10 9 11 9 14 12 13 12 14 15 16 15 17 15 18 -0.006791253 -705.381625670051 -0.08969 -0.75227 -0.84196 16.10019 -12.22435 3.87583 8.07847 -7.24444 0.83403 4.05297 10.30184