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:1.4279,-.0794,-.5796;.4472,2.2475,1.0023;.2186,2.2971,1.936;-1.0117,.4833,-2.6958;-1.3428,1.0007,-1.9369;-.4101,2.241,.5224;-1.4554,-.3712,-2.6125;1.3059,-.0784,.4555;.9748,.8587,.7234;-1.8454,1.8709,-.4088;-2.2582,1.1698,.107;-2.5163,2.5579,-.484;1.5142,-.0715,-2.0431;2.0646,.6685,-2.3187;.5933,.1531,-2.3376;.4923,-1.2256,.9906;-.5174,-1.547,.0859;1.3266,-2.3275,1.1581;-.0291,-.8194,2.2126; 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 559.9432044856 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 2.165e-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 0.005 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:1.4279,-.0794,-.5796;.4472,2.2475,1.0023;.2186,2.2971,1.936;-1.0117,.4833,-2.6958;-1.3428,1.0007,-1.9369;-.4101,2.241,.5224;-1.4554,-.3712,-2.6125;1.3059,-.0784,.4555;.9748,.8587,.7234;-1.8454,1.8709,-.4088;-2.2582,1.1698,.107;-2.5163,2.5579,-.484;1.5142,-.0715,-2.0431;2.0646,.6685,-2.3187;.5933,.1531,-2.3376;.4923,-1.2256,.9906;-.5174,-1.547,.0859;1.3266,-2.3275,1.1581;-.0291,-.8194,2.2126; 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 1359 GEPOL Volume 936.7836 GEPOL Surface-area 706.8808 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44056075 559.94320449 -1265.38376523 -2094.68089133 829.29712610 -0.07702221 -1406.54490292 701.10434217 2.00618484 41.000018308385 41.000018308385 82.000036616771 -44.221837420853 -3.739775135492 -47.961612556345 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 -681.5590 -681.5267 -681.4710 -531.1634 -531.0132 -530.6327 -530.5433 -530.3356 -192.1701 -35.5805 -34.3089 -34.2046 -31.4824 -30.9933 -30.6271 -30.3094 -30.0409 -17.6060 -17.2978 -16.6473 -16.3663 -16.3217 -16.0346 -15.9093 -15.2085 -14.9372 -13.5343 -13.2679 -12.8744 -12.7967 -12.5703 -12.4711 -12.1673 -11.9409 -11.8959 -11.4238 -11.2615 -10.6942 -10.4806 -10.4056 -10.1946 2.8592 4.1709 4.4956 5.2388 5.8371 6.4646 7.0040 7.2470 7.7378 7.9841 8.3927 9.1115 9.8950 10.2307 11.3908 12.9793 13.6025 14.9183 22.1488 22.6013 22.9928 23.5976 23.8535 24.7089 25.0332 25.5083 25.7695 26.3133 26.7851 27.5561 27.9046 28.1128 29.3223 29.7230 30.3143 30.4338 30.7679 31.3030 31.5179 32.2512 32.4670 32.5390 32.6443 32.8233 33.4021 33.7208 33.8899 34.2377 34.7848 34.9457 35.2379 35.3056 35.8612 36.3478 36.7945 37.1732 37.6795 37.6934 40.2615 41.1663 45.1837 45.5277 45.9176 47.1231 47.3912 47.7525 47.8907 47.9049 47.9998 48.0751 48.3086 48.3657 48.5488 48.7210 49.0855 49.1692 49.4014 49.5588 51.1286 51.8714 52.4253 52.4480 52.9427 53.9334 54.7798 56.1756 60.2025 64.6688 66.1648 67.0921 67.8742 68.3980 69.0718 69.8824 70.3264 72.5093 73.5455 74.0593 74.9925 76.3393 79.9104 82.0856 87.7187 88.5891 88.9899 270.1436 687.0974 689.7421 693.9869 695.4326 698.5641 890.4592 890.8528 898.8742 -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 0.525398 -0.895031 0.476007 -0.900475 0.468155 0.479615 0.465310 -0.817680 0.522705 -0.846745 0.487435 0.488492 -0.905629 0.475437 0.477143 0.702782 -0.403899 -0.397277 -0.401744 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 0.4746 8.8950 0.5240 8.9005 0.5318 0.5204 0.5347 8.8177 0.4773 8.8467 0.5126 0.5115 8.9056 0.5246 0.5229 4.2972 9.4039 9.3973 9.4017 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 0.5254 -0.8950 0.4760 -0.9005 0.4682 0.4796 0.4653 -0.8177 0.5227 -0.8467 0.4874 0.4885 -0.9056 0.4754 0.4771 0.7028 -0.4039 -0.3973 -0.4017 0.7437 1.6818 0.7598 1.6537 0.8000 0.7900 0.7688 1.8170 0.7505 1.7629 0.7467 0.7465 1.6660 0.7595 0.7988 3.6695 0.9958 1.0015 0.9943 0.7437 1.6818 0.7598 1.6537 0.8000 0.7900 0.7688 1.8170 0.7505 1.7629 0.7467 0.7465 1.6660 0.7595 0.7988 3.6695 0.9958 1.0015 0.9943 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4965 0.2441 0.7574 0.6550 0.2279 0.6821 0.7676 0.1728 0.1170 0.1333 0.5157 0.7494 0.7427 0.7453 0.7585 0.6235 0.9533 0.9713 0.9560 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006886770 -705.383504992241 -4.52455 1.94970 -2.57486 15.96179 -12.01729 3.94450 -10.94135 9.86671 -1.07464 4.83155 12.28081 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:1.4314,-.0809,-.5822;.4486,2.2421,1.0003;.2242,2.2837,1.9366;-1.0108,.4817,-2.7006;-1.3354,1.002,-1.9409;-.4132,2.2288,.5284;-1.4501,-.3707,-2.609;1.3124,-.0785,.4526;.9832,.8597,.7172;-1.8475,1.8582,-.408;-2.2749,1.1625,.105;-2.5098,2.554,-.4882;1.5165,-.0682,-2.0441;2.0624,.678,-2.3158;.5946,.1511,-2.341;.488,-1.2172,.9949;-.5366,-1.5208,.1019;1.3157,-2.3238,1.147;-.0197,-.8132,2.2226; 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 560.3530791899 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 2.154e-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:1.4314,-.0809,-.5822;.4486,2.2421,1.0003;.2242,2.2837,1.9366;-1.0108,.4817,-2.7006;-1.3354,1.002,-1.9409;-.4132,2.2288,.5284;-1.4501,-.3707,-2.609;1.3124,-.0785,.4526;.9832,.8597,.7172;-1.8475,1.8582,-.408;-2.2749,1.1625,.105;-2.5098,2.554,-.4882;1.5165,-.0682,-2.0441;2.0624,.678,-2.3158;.5946,.1511,-2.341;.488,-1.2172,.9949;-.5366,-1.5208,.1019;1.3157,-2.3238,1.147;-.0197,-.8132,2.2226; 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 1358 GEPOL Volume 936.0142 GEPOL Surface-area 706.3269 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44087531 560.35307919 -1265.79395450 -2095.49604572 829.70209122 -0.07667158 -1406.55226692 701.11139160 2.00617517 41.000023709577 41.000023709577 82.000047419154 -44.222170509114 -3.739859061985 -47.962029571098 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 -681.5622 -681.5250 -681.4774 -531.1493 -531.0240 -530.6427 -530.5504 -530.3241 -192.1628 -35.5913 -34.3087 -34.2219 -31.4785 -30.9844 -30.6296 -30.3080 -30.0478 -17.5976 -17.2891 -16.6210 -16.3596 -16.3116 -16.0502 -15.9146 -15.2159 -14.9432 -13.5393 -13.2759 -12.8822 -12.8007 -12.5748 -12.4797 -12.1722 -11.9435 -11.8959 -11.4276 -11.2640 -10.6944 -10.4754 -10.4035 -10.1942 2.8596 4.1683 4.4905 5.2470 5.8446 6.4723 7.0129 7.2474 7.7373 7.9798 8.3867 9.1097 9.9143 10.2515 11.3670 13.0172 13.5938 14.9429 22.1493 22.5904 22.9711 23.5994 23.8625 24.7034 25.0287 25.5011 25.7584 26.3302 26.7761 27.5835 27.9091 28.1082 29.3431 29.7433 30.2941 30.4213 30.7602 31.2932 31.5315 32.2086 32.4734 32.5399 32.6383 32.8138 33.4141 33.7234 33.8724 34.2531 34.8201 34.9562 35.2585 35.3033 35.8867 36.3664 36.7867 37.2010 37.6619 37.7160 40.2822 41.1769 45.1988 45.6323 45.8925 47.1305 47.4013 47.7473 47.8928 47.9034 47.9924 48.0590 48.3122 48.3527 48.5375 48.7163 49.0910 49.1680 49.4150 49.6050 51.0959 51.8741 52.3915 52.4700 52.9788 53.9392 54.7861 56.2146 60.1529 64.6437 66.2676 67.1090 67.9085 68.3766 69.0216 69.8954 70.3010 72.4772 73.5375 74.0667 74.9730 76.3738 80.0074 82.0934 87.7887 88.6545 88.9625 270.1607 687.0956 689.7531 693.9884 695.4363 698.6020 890.5063 890.8726 898.9227 -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 0.525370 -0.894855 0.476058 -0.900357 0.468142 0.479651 0.465177 -0.818920 0.522473 -0.846780 0.487404 0.488446 -0.905678 0.475515 0.477072 0.701357 -0.403466 -0.395709 -0.400900 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 0.4746 8.8949 0.5239 8.9004 0.5319 0.5203 0.5348 8.8189 0.4775 8.8468 0.5126 0.5116 8.9057 0.5245 0.5229 4.2986 9.4035 9.3957 9.4009 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 0.5254 -0.8949 0.4761 -0.9004 0.4681 0.4797 0.4652 -0.8189 0.5225 -0.8468 0.4874 0.4884 -0.9057 0.4755 0.4771 0.7014 -0.4035 -0.3957 -0.4009 0.7438 1.6820 0.7598 1.6540 0.8001 0.7899 0.7689 1.8155 0.7504 1.7628 0.7468 0.7465 1.6658 0.7595 0.7989 3.6714 0.9962 1.0033 0.9957 0.7438 1.6820 0.7598 1.6540 0.8001 0.7899 0.7689 1.8155 0.7504 1.7628 0.7468 0.7465 1.6658 0.7595 0.7989 3.6714 0.9962 1.0033 0.9957 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4966 0.2440 0.7574 0.6552 0.2276 0.6822 0.7676 0.1730 0.1169 0.1330 0.5164 0.7472 0.7428 0.7453 0.7584 0.6235 0.9536 0.9732 0.9574 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006896804 -705.383800450698 -4.47680 1.91320 -2.56360 15.87735 -11.95305 3.92430 -10.97364 9.90259 -1.07105 4.80825 12.22161 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:1.4379,-.0853,-.5916;.4532,2.2311,.9981;.2334,2.2457,1.9383;-1.004,.4798,-2.7101;-1.3238,.9941,-1.9445;-.4155,2.2004,.5387;-1.4308,-.3749,-2.6136;1.3272,-.0781,.4438;1.0011,.8633,.6996;-1.852,1.8239,-.4025;-2.3157,1.1401,.0987;-2.4934,2.5395,-.4966;1.5254,-.059,-2.0498;2.0617,.7014,-2.3066;.6022,.1557,-2.3479;.475,-1.1946,1.0059;-.6027,-1.4448,.1559;1.2787,-2.3208,1.1074;.0211,-.7888,2.2536; 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 561.1391580630 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 2.129e-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 0.015 sec Total time needed 0.023 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:1.4379,-.0853,-.5916;.4532,2.2311,.9981;.2334,2.2457,1.9383;-1.004,.4798,-2.7101;-1.3238,.9941,-1.9445;-.4155,2.2004,.5387;-1.4308,-.3749,-2.6136;1.3272,-.0781,.4438;1.0011,.8633,.6996;-1.852,1.8239,-.4025;-2.3157,1.1401,.0987;-2.4934,2.5395,-.4966;1.5254,-.059,-2.0498;2.0617,.7014,-2.3066;.6022,.1557,-2.3479;.475,-1.1946,1.0059;-.6027,-1.4448,.1559;1.2787,-2.3208,1.1074;.0211,-.7888,2.2536; 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 1358 GEPOL Volume 934.9532 GEPOL Surface-area 705.1203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44108159 561.13915806 -1266.58023965 -2097.04018222 830.45994257 -0.07570029 -1406.53791682 701.09683523 2.00619636 41.000031994594 41.000031994594 82.000063989187 -44.220047719903 -3.739701320667 -47.959749040570 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 -681.5721 -681.5149 -681.5115 -531.1113 -531.0160 -530.6545 -530.5514 -530.3342 -192.1800 -35.5964 -34.3126 -34.2414 -31.4622 -30.9559 -30.6377 -30.3031 -30.0567 -17.5716 -17.2548 -16.5537 -16.3493 -16.2900 -16.0679 -15.9108 -15.2177 -14.9465 -13.5413 -13.2895 -12.8927 -12.8014 -12.5915 -12.4951 -12.1836 -11.9481 -11.9023 -11.4408 -11.2740 -10.6879 -10.4629 -10.3932 -10.2002 2.8625 4.1596 4.4784 5.2540 5.8658 6.4698 7.0128 7.2472 7.7254 7.9712 8.3692 9.1096 9.9443 10.2890 11.2721 13.0455 13.5424 14.9172 22.1423 22.5628 22.9150 23.5949 23.8848 24.7061 25.0251 25.4776 25.7251 26.3635 26.7325 27.6298 27.9405 28.0987 29.3968 29.8125 30.2455 30.4091 30.7528 31.2825 31.5808 32.0833 32.4770 32.5314 32.6983 32.8243 33.4341 33.7223 33.8306 34.3118 34.8895 34.9742 35.2640 35.3311 35.9456 36.3938 36.7224 37.2701 37.5831 37.7960 40.3519 41.2325 45.1632 45.7038 45.8126 47.1483 47.4117 47.7200 47.8836 47.9081 47.9827 48.0163 48.3044 48.3240 48.5148 48.6735 49.0057 49.1530 49.4077 49.6664 51.0655 51.8969 52.2927 52.5213 53.0632 53.9433 54.7544 56.2829 59.9589 64.6089 66.3775 67.1176 67.9326 68.2951 68.9463 69.8684 70.2040 72.3978 73.4877 74.0721 74.9542 76.4075 80.1364 82.0263 87.8237 88.7723 88.8421 270.0867 687.0996 689.7875 693.9929 695.4689 698.6918 890.5533 890.8561 898.9714 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 0.524979 -0.893946 0.476009 -0.900725 0.468278 0.479632 0.465279 -0.821646 0.521524 -0.846073 0.486841 0.487985 -0.905281 0.475414 0.476925 0.702816 -0.404704 -0.393173 -0.400134 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 0.4750 8.8939 0.5240 8.9007 0.5317 0.5204 0.5347 8.8216 0.4785 8.8461 0.5132 0.5120 8.9053 0.5246 0.5231 4.2972 9.4047 9.3932 9.4001 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 0.5250 -0.8939 0.4760 -0.9007 0.4683 0.4796 0.4653 -0.8216 0.5215 -0.8461 0.4868 0.4880 -0.9053 0.4754 0.4769 0.7028 -0.4047 -0.3932 -0.4001 0.7443 1.6833 0.7600 1.6540 0.8002 0.7897 0.7687 1.8124 0.7504 1.7633 0.7478 0.7467 1.6661 0.7595 0.7989 3.6695 0.9951 1.0067 0.9970 0.7443 1.6833 0.7600 1.6540 0.8002 0.7897 0.7687 1.8124 0.7504 1.7633 0.7478 0.7467 1.6661 0.7595 0.7989 3.6695 0.9951 1.0067 0.9970 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4966 0.2442 0.7572 0.6559 0.2270 0.6820 0.7675 0.1733 0.1171 0.1322 0.5180 0.7419 0.7432 0.7456 0.7585 0.6234 0.9513 0.9759 0.9586 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006924338 -705.384016885098 -4.33683 1.80172 -2.53511 15.62436 -11.77894 3.84542 -11.08059 9.99417 -1.08642 4.73227 12.02847 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:1.4375,-.0869,-.5982;.4542,2.2306,.9974;.2391,2.2332,1.9387;-.9972,.4787,-2.7126;-1.318,.987,-1.9432;-.4171,2.192,.5437;-1.4156,-.381,-2.6162;1.3261,-.0771,.4374;1.0019,.866,.6902;-1.8531,1.8081,-.3984;-2.3294,1.1294,.0969;-2.4859,2.5298,-.4983;1.534,-.0536,-2.055;2.0643,.7147,-2.3011;.6105,.1572,-2.355;.466,-1.1848,1.0096;-.6443,-1.4133,.1928;1.2571,-2.3224,1.0772;.0488,-.7792,2.2708; 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 561.2935372597 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 2.123e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 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:1.4375,-.0869,-.5982;.4542,2.2306,.9974;.2391,2.2332,1.9387;-.9972,.4787,-2.7126;-1.318,.987,-1.9432;-.4171,2.192,.5437;-1.4156,-.381,-2.6162;1.3261,-.0771,.4374;1.0019,.866,.6902;-1.8531,1.8081,-.3984;-2.3294,1.1294,.0969;-2.4859,2.5298,-.4983;1.534,-.0536,-2.055;2.0643,.7147,-2.3011;.6105,.1572,-2.355;.466,-1.1848,1.0096;-.6443,-1.4133,.1928;1.2571,-2.3224,1.0772;.0488,-.7792,2.2708; 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 1359 GEPOL Volume 935.1782 GEPOL Surface-area 704.9991 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44103681 561.29353726 -1266.73457407 -2097.33114246 830.59656839 -0.07537142 -1406.53612127 701.09508446 2.00619881 41.000034105330 41.000034105330 82.000068210660 -44.219391228808 -3.739568688842 -47.958959917649 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 -681.5722 -681.5259 -681.5218 -531.1232 -531.0155 -530.6638 -530.5579 -530.3342 -192.1930 -35.5907 -34.3181 -34.2316 -31.4633 -30.9599 -30.6426 -30.3068 -30.0551 -17.5682 -17.2463 -16.5447 -16.3609 -16.2888 -16.0590 -15.9111 -15.2067 -14.9447 -13.5329 -13.2968 -12.8902 -12.8023 -12.5961 -12.5042 -12.1845 -11.9493 -11.9058 -11.4431 -11.2905 -10.6905 -10.4654 -10.3940 -10.1973 2.8669 4.1543 4.4758 5.2532 5.8829 6.4666 7.0104 7.2514 7.7233 7.9599 8.3586 9.1039 9.9373 10.2956 11.2348 13.0175 13.5279 14.8862 22.1382 22.5442 22.8963 23.6010 23.8944 24.7124 25.0230 25.4660 25.7194 26.3728 26.6990 27.6460 27.9569 28.1010 29.4179 29.8531 30.2156 30.4084 30.7460 31.2864 31.6023 32.0348 32.4113 32.5700 32.7322 32.8429 33.4319 33.7044 33.8083 34.3361 34.8777 34.9827 35.2564 35.3842 35.9743 36.4022 36.6758 37.2972 37.5492 37.8610 40.4028 41.2834 45.0793 45.6329 45.8952 47.1485 47.4086 47.6942 47.8695 47.9052 47.9710 48.0017 48.2721 48.3296 48.5066 48.6425 48.9779 49.1406 49.3876 49.6440 51.0780 51.8924 52.2347 52.5359 53.0849 53.9504 54.7092 56.3018 59.9061 64.6360 66.3529 67.0966 67.9158 68.2674 68.9269 69.8308 70.1288 72.4197 73.4719 74.0560 74.9452 76.3946 80.1410 81.9733 87.7492 88.7731 88.8598 270.0308 687.1016 689.7959 693.9891 695.4665 698.6958 890.5590 890.8254 898.9409 -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 0.524968 -0.893637 0.476056 -0.900545 0.468236 0.479794 0.465286 -0.822545 0.521206 -0.846137 0.486638 0.487860 -0.905114 0.475450 0.476895 0.705083 -0.405927 -0.393191 -0.400376 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 0.4750 8.8936 0.5239 8.9005 0.5318 0.5202 0.5347 8.8225 0.4788 8.8461 0.5134 0.5121 8.9051 0.5245 0.5231 4.2949 9.4059 9.3932 9.4004 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 0.5250 -0.8936 0.4761 -0.9005 0.4682 0.4798 0.4653 -0.8225 0.5212 -0.8461 0.4866 0.4879 -0.9051 0.4755 0.4769 0.7051 -0.4059 -0.3932 -0.4004 0.7443 1.6839 0.7601 1.6543 0.8002 0.7894 0.7686 1.8114 0.7504 1.7630 0.7482 0.7467 1.6663 0.7595 0.7989 3.6665 0.9939 1.0067 0.9967 0.7443 1.6839 0.7601 1.6543 0.8002 0.7894 0.7686 1.8114 0.7504 1.7630 0.7482 0.7467 1.6663 0.7595 0.7989 3.6665 0.9939 1.0067 0.9967 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.4961 0.2446 0.7570 0.6561 0.2272 0.6821 0.7675 0.1735 0.1170 0.1317 0.5182 0.7408 0.7433 0.7457 0.7585 0.6234 0.9496 0.9755 0.9582 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006934839 -705.384041214994 -4.24935 1.73502 -2.51433 15.51974 -11.70898 3.81076 -11.13316 10.03333 -1.09983 4.69611 11.93655 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:1.4359,-.0848,-.5994;.4533,2.2373,.9975;.2409,2.2431,1.938;-.9937,.4757,-2.7071;-1.3183,.9814,-1.9375;-.4169,2.2012,.5428;-1.4113,-.387,-2.6142;1.316,-.0753,.4358;.9904,.8675,.6894;-1.852,1.8098,-.3952;-2.3226,1.1308,.1012;-2.4865,2.5279,-.4944;1.5386,-.0544,-2.0566;2.0694,.7125,-2.3008;.6156,.1584,-2.3556;.4631,-1.1869,1.0048;-.6468,-1.4204,.1943;1.2534,-2.3249,1.0672;.0507,-.7834,2.2664; 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 561.4999940514 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 2.129e-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 0.005 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:1.4359,-.0848,-.5994;.4533,2.2373,.9975;.2409,2.2431,1.938;-.9937,.4757,-2.7071;-1.3183,.9814,-1.9375;-.4169,2.2012,.5428;-1.4113,-.387,-2.6142;1.316,-.0753,.4358;.9904,.8675,.6894;-1.852,1.8098,-.3952;-2.3226,1.1308,.1012;-2.4865,2.5279,-.4944;1.5386,-.0544,-2.0566;2.0694,.7125,-2.3008;.6156,.1584,-2.3556;.4631,-1.1869,1.0048;-.6468,-1.4204,.1943;1.2534,-2.3249,1.0672;.0507,-.7834,2.2664; 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 1360 GEPOL Volume 934.7083 GEPOL Surface-area 704.5473 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44113276 561.49999405 -1266.94112681 -2097.74052866 830.79940185 -0.07548644 -1406.56102075 701.11988799 2.00616335 41.000036892998 41.000036892998 82.000073785995 -44.222358961863 -3.739897075070 -47.962256036933 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 -681.5607 -681.5196 -681.5111 -531.1272 -531.0207 -530.6618 -530.5590 -530.3301 -192.1679 -35.6036 -34.3175 -34.2358 -31.4670 -30.9840 -30.6468 -30.3144 -30.0512 -17.5770 -17.2530 -16.5760 -16.3859 -16.3001 -16.0455 -15.9222 -15.2108 -14.9519 -13.5267 -13.2983 -12.8869 -12.8072 -12.5921 -12.5045 -12.1807 -11.9472 -11.9031 -11.4338 -11.2871 -10.6987 -10.4731 -10.3965 -10.1933 2.8725 4.1575 4.4837 5.2518 5.8937 6.4778 7.0231 7.2686 7.7381 7.9647 8.3649 9.1065 9.9337 10.2941 11.2789 13.0342 13.5721 14.9545 22.1490 22.5481 22.9189 23.6058 23.9003 24.7255 25.0271 25.4656 25.7399 26.3644 26.7036 27.6396 27.9455 28.1043 29.4035 29.8495 30.2311 30.4144 30.7397 31.2935 31.6015 32.0501 32.4089 32.5716 32.7159 32.8372 33.4255 33.6771 33.8200 34.3300 34.8542 34.9812 35.2675 35.3868 35.9666 36.4109 36.6855 37.2976 37.5918 37.8986 40.4291 41.3262 45.1044 45.7285 46.0067 47.1360 47.4046 47.6979 47.8698 47.8986 47.9649 48.0138 48.2790 48.3292 48.5133 48.6452 49.0788 49.1555 49.3842 49.6000 51.1068 51.9062 52.2680 52.5408 53.0729 53.9576 54.7046 56.3372 60.0284 64.6901 66.3929 67.1803 67.9040 68.2960 68.9884 69.8557 70.1572 72.4958 73.5036 74.0447 74.9588 76.4034 80.1133 82.0354 87.7957 88.8116 88.9723 270.1325 687.1035 689.7974 693.9801 695.4685 698.6821 890.6335 890.8709 898.9818 -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 0.524948 -0.893791 0.476077 -0.900319 0.468204 0.479963 0.465334 -0.821599 0.521434 -0.846508 0.486688 0.487944 -0.905050 0.475382 0.476957 0.700805 -0.403684 -0.393270 -0.399516 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 0.4751 8.8938 0.5239 8.9003 0.5318 0.5200 0.5347 8.8216 0.4786 8.8465 0.5133 0.5121 8.9050 0.5246 0.5230 4.2992 9.4037 9.3933 9.3995 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 0.5249 -0.8938 0.4761 -0.9003 0.4682 0.4800 0.4653 -0.8216 0.5214 -0.8465 0.4867 0.4879 -0.9050 0.4754 0.4770 0.7008 -0.4037 -0.3933 -0.3995 0.7444 1.6837 0.7600 1.6545 0.8001 0.7893 0.7686 1.8122 0.7503 1.7625 0.7481 0.7467 1.6666 0.7595 0.7989 3.6720 0.9965 1.0062 0.9972 0.7444 1.6837 0.7600 1.6545 0.8001 0.7893 0.7686 1.8122 0.7503 1.7625 0.7481 0.7467 1.6666 0.7595 0.7989 3.6720 0.9965 1.0062 0.9972 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.4958 0.2448 0.7571 0.6560 0.2276 0.6823 0.7675 0.1735 0.1167 0.1316 0.5175 0.7426 0.7432 0.7457 0.7586 0.6234 0.9527 0.9753 0.9591 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006935500 -705.384098155564 -4.22958 1.72034 -2.50924 15.54987 -11.72919 3.82068 -11.09891 10.00065 -1.09826 4.70107 11.94917 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:1.4336,-.083,-.6036;.4502,2.2456,.9976;.2456,2.2516,1.9392;-.9866,.466,-2.6983;-1.3118,.9712,-1.9285;-.4217,2.2083,.5467;-1.404,-.3981,-2.6055;1.3027,-.0726,.4305;.9824,.872,.6855;-1.8519,1.8065,-.3892;-2.3282,1.1315,.107;-2.4809,2.5284,-.4957;1.5497,-.0543,-2.06;2.076,.7172,-2.2978;.6256,.1548,-2.3581;.4559,-1.1863,.9979;-.6639,-1.4142,.2023;1.243,-2.3284,1.0406;.0634,-.7875,2.2665; 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 561.7685438969 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 2.130e-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:1.4336,-.083,-.6036;.4502,2.2456,.9976;.2456,2.2516,1.9392;-.9866,.466,-2.6983;-1.3118,.9712,-1.9285;-.4217,2.2083,.5467;-1.404,-.3981,-2.6055;1.3027,-.0726,.4305;.9824,.872,.6855;-1.8519,1.8065,-.3892;-2.3282,1.1315,.107;-2.4809,2.5284,-.4957;1.5497,-.0543,-2.06;2.076,.7172,-2.2978;.6256,.1548,-2.3581;.4559,-1.1863,.9979;-.6639,-1.4142,.2023;1.243,-2.3284,1.0406;.0634,-.7875,2.2665; 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 1358 GEPOL Volume 934.9448 GEPOL Surface-area 704.5446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44116682 561.76854390 -1267.20971072 -2098.28203241 831.07232169 -0.07545971 -1406.56245726 701.12129044 2.00616138 41.000036493139 41.000036493139 82.000072986279 -44.222816854141 -3.739990427096 -47.962807281237 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 -681.5525 -681.5156 -681.5025 -531.1233 -531.0142 -530.6509 -530.5576 -530.3387 -192.1501 -35.6037 -34.3145 -34.2335 -31.4639 -30.9800 -30.6453 -30.3114 -30.0506 -17.5865 -17.2585 -16.5764 -16.4013 -16.3060 -16.0408 -15.9257 -15.2075 -14.9528 -13.5089 -13.2921 -12.8804 -12.8072 -12.5853 -12.5000 -12.1789 -11.9446 -11.9024 -11.4287 -11.2812 -10.6965 -10.4719 -10.3941 -10.1939 2.8757 4.1551 4.4867 5.2476 5.9004 6.4813 7.0247 7.2913 7.7407 7.9618 8.3716 9.1022 9.9159 10.2860 11.3210 13.0313 13.6017 14.9788 22.1542 22.5436 22.9305 23.6262 23.9088 24.7311 25.0198 25.4386 25.7550 26.3535 26.6950 27.6353 27.9337 28.0902 29.4079 29.8613 30.2426 30.4069 30.7292 31.2983 31.6194 32.0477 32.3882 32.5901 32.7117 32.8463 33.4146 33.6646 33.8206 34.3252 34.8565 34.9785 35.2676 35.3966 35.9701 36.4142 36.6713 37.2965 37.6151 37.9311 40.4609 41.4020 45.1336 45.7593 46.0569 47.1247 47.4146 47.7043 47.8708 47.9049 47.9660 48.0334 48.2786 48.3302 48.5136 48.6447 49.0926 49.1634 49.3695 49.5474 51.1371 51.9123 52.3019 52.5637 53.0697 53.9731 54.6746 56.3669 60.1185 64.7007 66.3883 67.2430 67.8889 68.3128 69.0154 69.8366 70.1523 72.5012 73.5168 74.0308 74.9688 76.4012 80.0938 82.0624 87.8262 88.8083 89.0378 270.1965 687.0972 689.8044 693.9729 695.4549 698.6545 890.6723 890.8816 899.0003 -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 0.524734 -0.894015 0.476049 -0.900356 0.468146 0.480027 0.465394 -0.820392 0.521175 -0.846407 0.486743 0.487915 -0.904756 0.475426 0.477140 0.699225 -0.402263 -0.394421 -0.399363 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 0.4753 8.8940 0.5240 8.9004 0.5319 0.5200 0.5346 8.8204 0.4788 8.8464 0.5133 0.5121 8.9048 0.5246 0.5229 4.3008 9.4023 9.3944 9.3994 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 0.5247 -0.8940 0.4760 -0.9004 0.4681 0.4800 0.4654 -0.8204 0.5212 -0.8464 0.4867 0.4879 -0.9048 0.4754 0.4771 0.6992 -0.4023 -0.3944 -0.3994 0.7446 1.6835 0.7600 1.6544 0.8002 0.7892 0.7687 1.8130 0.7508 1.7626 0.7481 0.7467 1.6673 0.7595 0.7985 3.6741 0.9983 1.0045 0.9968 0.7446 1.6835 0.7600 1.6544 0.8002 0.7892 0.7687 1.8130 0.7508 1.7626 0.7481 0.7467 1.6673 0.7595 0.7985 3.6741 0.9983 1.0045 0.9968 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4952 0.2455 0.7571 0.6556 0.2280 0.6825 0.7674 0.1730 0.1165 0.1320 0.5173 0.7443 0.7431 0.7457 0.7585 0.6236 0.9546 0.9735 0.9592 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006940919 -705.384114126705 -4.18018 1.67926 -2.50093 15.55527 -11.72398 3.83128 -11.04659 9.95369 -1.09290 4.70402 11.95667 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:1.4326,-.0801,-.6058;.4477,2.252,.9967;.2488,2.262,1.9397;-.9817,.4562,-2.6883;-1.3077,.9613,-1.9189;-.4262,2.2149,.5493;-1.3989,-.4077,-2.596;1.2918,-.0697,.4266;.9737,.8746,.6837;-1.8528,1.8097,-.3856;-2.3313,1.1386,.1143;-2.4798,2.5324,-.4993;1.5583,-.056,-2.0614;2.0823,.7182,-2.2959;.6333,.1509,-2.3581;.4515,-1.1877,.9903;-.6719,-1.4128,.2004;1.2401,-2.33,1.0208;.0692,-.7984,2.2646; 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 561.9306640330 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 2.131e-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 0.008 sec Total time needed 0.015 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:1.4326,-.0801,-.6058;.4477,2.252,.9967;.2488,2.262,1.9397;-.9817,.4562,-2.6883;-1.3077,.9613,-1.9189;-.4262,2.2149,.5493;-1.3989,-.4077,-2.596;1.2918,-.0697,.4266;.9737,.8746,.6837;-1.8528,1.8097,-.3856;-2.3313,1.1386,.1143;-2.4798,2.5324,-.4993;1.5583,-.056,-2.0614;2.0823,.7182,-2.2959;.6333,.1509,-2.3581;.4515,-1.1877,.9903;-.6719,-1.4128,.2004;1.2401,-2.33,1.0208;.0692,-.7984,2.2646; 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 1360 GEPOL Volume 935.1845 GEPOL Surface-area 704.6018 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44117232 561.93066403 -1267.37183635 -2098.61590468 831.24406833 -0.07554191 -1406.56508591 701.12391358 2.00615763 41.000033417662 41.000033417662 82.000066835323 -44.223236126311 -3.740053243172 -47.963289369483 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 -681.5467 -681.5205 -681.4917 -531.1284 -531.0116 -530.6425 -530.5576 -530.3415 -192.1445 -35.6032 -34.3101 -34.2338 -31.4679 -30.9759 -30.6428 -30.3078 -30.0541 -17.5969 -17.2732 -16.5768 -16.4018 -16.3089 -16.0446 -15.9282 -15.2085 -14.9511 -13.4971 -13.2863 -12.8799 -12.8043 -12.5805 -12.4946 -12.1803 -11.9443 -11.9002 -11.4262 -11.2774 -10.6959 -10.4721 -10.3929 -10.1955 2.8764 4.1521 4.4875 5.2463 5.8996 6.4858 7.0289 7.3021 7.7385 7.9600 8.3781 9.0982 9.9147 10.2794 11.3521 13.0306 13.6110 14.9884 22.1517 22.5418 22.9378 23.6413 23.9097 24.7328 25.0118 25.4217 25.7665 26.3444 26.6997 27.6307 27.9274 28.0723 29.4087 29.8602 30.2561 30.3975 30.7227 31.3044 31.6220 32.0629 32.3848 32.5910 32.7034 32.8500 33.4046 33.6614 33.8300 34.3151 34.8729 34.9724 35.2599 35.3927 35.9681 36.4102 36.6733 37.2778 37.6353 37.9370 40.4822 41.4486 45.1599 45.8149 46.0535 47.1131 47.4208 47.7071 47.8743 47.9084 47.9693 48.0483 48.2826 48.3319 48.5129 48.6477 49.0851 49.1674 49.3649 49.5099 51.1444 51.9205 52.3309 52.5801 53.0580 53.9856 54.6626 56.3760 60.1796 64.6992 66.3830 67.2663 67.9046 68.3346 69.0290 69.8184 70.1443 72.4821 73.5171 74.0293 74.9659 76.4227 80.1155 82.0838 87.8415 88.8290 89.0342 270.2301 687.0909 689.8092 693.9721 695.4502 698.6407 890.6832 890.8886 899.0083 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 0.524670 -0.894224 0.475973 -0.900338 0.468086 0.480028 0.465437 -0.819796 0.521272 -0.846350 0.486804 0.487916 -0.904508 0.475440 0.477275 0.698245 -0.401611 -0.395165 -0.399155 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 0.4753 8.8942 0.5240 8.9003 0.5319 0.5200 0.5346 8.8198 0.4787 8.8464 0.5132 0.5121 8.9045 0.5246 0.5227 4.3018 9.4016 9.3952 9.3992 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 0.5247 -0.8942 0.4760 -0.9003 0.4681 0.4800 0.4654 -0.8198 0.5213 -0.8464 0.4868 0.4879 -0.9045 0.4754 0.4773 0.6982 -0.4016 -0.3952 -0.3992 0.7448 1.6831 0.7600 1.6543 0.8003 0.7892 0.7687 1.8130 0.7510 1.7626 0.7481 0.7467 1.6679 0.7595 0.7983 3.6754 0.9992 1.0033 0.9969 0.7448 1.6831 0.7600 1.6543 0.8003 0.7892 0.7687 1.8130 0.7510 1.7626 0.7481 0.7467 1.6679 0.7595 0.7983 3.6754 0.9992 1.0033 0.9969 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.4947 0.2461 0.7572 0.6552 0.2283 0.6827 0.7673 0.1726 0.1162 0.1324 0.5170 0.7455 0.7431 0.7456 0.7585 0.6237 0.9554 0.9723 0.9596 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006943878 -705.384119281983 -4.15708 1.65845 -2.49862 15.58432 -11.73520 3.84911 -10.98205 9.90008 -1.08198 4.71481 11.98410 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:1.4326,-.0801,-.6058;.4477,2.252,.9967;.2488,2.262,1.9397;-.9817,.4562,-2.6883;-1.3077,.9613,-1.9189;-.4262,2.2149,.5493;-1.3989,-.4077,-2.596;1.2918,-.0697,.4266;.9737,.8746,.6837;-1.8528,1.8097,-.3856;-2.3313,1.1386,.1143;-2.4798,2.5324,-.4993;1.5583,-.056,-2.0614;2.0823,.7182,-2.2959;.6333,.1509,-2.3581;.4515,-1.1877,.9903;-.6719,-1.4128,.2004;1.2401,-2.33,1.0208;.0692,-.7984,2.2646; 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 561.9306640330 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 2.131e-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 0.023 sec Total time needed 0.030 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:1.4326,-.0801,-.6058;.4477,2.252,.9967;.2488,2.262,1.9397;-.9817,.4562,-2.6883;-1.3077,.9613,-1.9189;-.4262,2.2149,.5493;-1.3989,-.4077,-2.596;1.2918,-.0697,.4266;.9737,.8746,.6837;-1.8528,1.8097,-.3856;-2.3313,1.1386,.1143;-2.4798,2.5324,-.4993;1.5583,-.056,-2.0614;2.0823,.7182,-2.2959;.6333,.1509,-2.3581;.4515,-1.1877,.9903;-.6719,-1.4128,.2004;1.2401,-2.33,1.0208;.0692,-.7984,2.2646; 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 1360 GEPOL Volume 935.1845 GEPOL Surface-area 704.6018 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.44117330 561.93066403 -1267.37183734 -2098.61578162 831.24394428 -0.07554158 -1406.56497238 701.12379908 2.00615779 41.000033420002 41.000033420002 82.000066840004 -44.223236395545 -3.740053433693 -47.963289829238 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 -681.5484 -681.5173 -681.4936 -531.1200 -531.0148 -530.6472 -530.5602 -530.3374 -192.1429 -35.6029 -34.3104 -34.2331 -31.4662 -30.9771 -30.6435 -30.3082 -30.0535 -17.5955 -17.2718 -16.5780 -16.4031 -16.3099 -16.0434 -15.9274 -15.2079 -14.9511 -13.4969 -13.2871 -12.8796 -12.8043 -12.5802 -12.4953 -12.1800 -11.9441 -11.9004 -11.4260 -11.2757 -10.6969 -10.4726 -10.3933 -10.1946 2.8761 4.1520 4.4874 5.2463 5.8993 6.4861 7.0289 7.3024 7.7387 7.9603 8.3774 9.0984 9.9151 10.2799 11.3537 13.0315 13.6117 14.9892 22.1518 22.5420 22.9380 23.6414 23.9094 24.7328 25.0118 25.4208 25.7673 26.3441 26.6997 27.6306 27.9270 28.0724 29.4094 29.8605 30.2564 30.3972 30.7222 31.3042 31.6220 32.0625 32.3843 32.5911 32.7038 32.8497 33.4045 33.6617 33.8297 34.3151 34.8734 34.9724 35.2601 35.3930 35.9684 36.4104 36.6733 37.2776 37.6355 37.9371 40.4830 41.4497 45.1605 45.8154 46.0540 47.1129 47.4201 47.7068 47.8739 47.9074 47.9688 48.0481 48.2831 48.3313 48.5137 48.6478 49.0854 49.1675 49.3647 49.5108 51.1448 51.9203 52.3313 52.5801 53.0582 53.9859 54.6625 56.3766 60.1814 64.6983 66.3838 67.2672 67.9054 68.3339 69.0285 69.8191 70.1450 72.4813 73.5165 74.0297 74.9655 76.4236 80.1167 82.0853 87.8423 88.8294 89.0349 270.2315 687.0894 689.8095 693.9712 695.4493 698.6454 890.6837 890.8879 899.0084 -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 0.524650 -0.894315 0.476008 -0.900278 0.468060 0.480052 0.465421 -0.819623 0.521230 -0.846400 0.486817 0.487947 -0.904563 0.475462 0.477300 0.698228 -0.401585 -0.395223 -0.399189 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 0.4754 8.8943 0.5240 8.9003 0.5319 0.5199 0.5346 8.8196 0.4788 8.8464 0.5132 0.5121 8.9046 0.5245 0.5227 4.3018 9.4016 9.3952 9.3992 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 0.5246 -0.8943 0.4760 -0.9003 0.4681 0.4801 0.4654 -0.8196 0.5212 -0.8464 0.4868 0.4879 -0.9046 0.4755 0.4773 0.6982 -0.4016 -0.3952 -0.3992 0.7448 1.6830 0.7600 1.6544 0.8003 0.7892 0.7687 1.8133 0.7510 1.7626 0.7481 0.7467 1.6678 0.7594 0.7983 3.6754 0.9993 1.0032 0.9968 0.7448 1.6830 0.7600 1.6544 0.8003 0.7892 0.7687 1.8133 0.7510 1.7626 0.7481 0.7467 1.6678 0.7594 0.7983 3.6754 0.9993 1.0032 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4947 0.2461 0.7572 0.6551 0.2283 0.6827 0.7673 0.1726 0.1162 0.1324 0.5170 0.7457 0.7431 0.7456 0.7585 0.6237 0.9555 0.9723 0.9595 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 14 4 9 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006943878 -705.384120262184 -4.15708 1.65851 -2.49857 15.58432 -11.73525 3.84907 -10.98205 9.89990 -1.08215 4.71479 11.98404