Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2014,-.4391,.9825;-.5101,-.1793,2.3101;.7716,-1.4247,.876;-1.3475,-.7929,.2699;.383,.8342,.4098;.7611,.7717,-.5593;-.2725,1.6121,.4385;1.6396,-2.3271,-1.5883;-1.3228,2.7475,.4888;-1.5181,2.8941,1.4231;1.2961,.6727,-1.9143;1.248,-.2933,-2.1326;-2.1305,2.3691,.1268;.6571,1.0963,-2.5005;1.1306,-1.9721,-2.3257;.2142,-2.1454,-2.0805; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.1585260253 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 2.146e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.185 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.2014,-.4391,.9825;-.5101,-.1793,2.3101;.7716,-1.4247,.876;-1.3475,-.7929,.2699;.383,.8342,.4098;.7611,.7717,-.5593;-.2725,1.6121,.4385;1.6396,-2.3271,-1.5883;-1.3228,2.7475,.4888;-1.5181,2.8941,1.4231;1.2961,.6727,-1.9143;1.248,-.2933,-2.1326;-2.1305,2.3691,.1268;.6571,1.0963,-2.5005;1.1306,-1.9721,-2.3257;.2142,-2.1454,-2.0805; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1152 GEPOL Volume 824.1816 GEPOL Surface-area 624.8009 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14693727 448.15852603 -1077.30546329 -1766.24229770 688.93683440 -0.06099294 -1254.44208251 625.29514524 2.00615996 36.000004172401 36.000004172401 72.000008344802 -39.209059339179 -3.289895841542 -42.498955180721 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6077 -681.5751 -681.5450 -531.2395 -530.9956 -530.6885 -530.6353 -192.2367 -35.6256 -34.3526 -34.2861 -31.5791 -30.8973 -30.6955 -30.2636 -17.6389 -17.4024 -16.5277 -16.3420 -16.2176 -15.9491 -15.2642 -14.9905 -13.5080 -13.0972 -12.9128 -12.7310 -12.5844 -12.4502 -12.0624 -11.9270 -11.4875 -11.3708 -10.7249 -10.5101 -10.3807 3.2001 3.6596 4.8430 5.7610 6.0913 6.5000 7.0114 7.7047 7.9423 8.5839 9.8360 10.1853 11.1744 12.9703 13.5831 14.8894 21.9858 22.3804 22.9274 23.4483 24.8064 25.0541 25.3771 26.1145 26.5296 27.0081 27.8583 28.5407 29.3200 29.8682 30.2893 31.0532 31.3044 31.4897 31.7918 32.1526 32.5306 32.6553 32.9511 33.5994 33.9013 34.0278 34.4646 35.0896 35.2070 35.5631 36.3898 36.6014 36.9920 37.4109 37.8094 40.5035 41.3725 45.0766 45.6608 46.0506 46.9957 47.3410 47.7312 47.7827 47.9128 47.9833 48.2504 48.4465 48.5534 48.6850 48.7840 48.9420 49.4595 51.7484 52.2975 52.5590 53.5620 54.9606 56.7713 59.7695 64.8401 64.8777 66.8741 67.1308 68.7405 69.3588 69.7808 72.2860 72.4197 74.7163 75.5923 79.7408 82.0638 87.8411 88.6893 88.8495 270.0510 687.2987 689.6562 694.5098 698.2566 890.4525 891.1774 899.1886 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.698654 -0.394583 -0.397425 -0.403031 -0.815263 0.527636 0.526546 0.474393 -0.856454 0.486000 -0.901233 0.479983 0.485736 0.476578 -0.864542 0.477003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3013 9.3946 9.3974 9.4030 8.8153 0.4724 0.4735 0.5256 8.8565 0.5140 8.9012 0.5200 0.5143 0.5234 8.8645 0.5230 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6987 -0.3946 -0.3974 -0.4030 -0.8153 0.5276 0.5265 0.4744 -0.8565 0.4860 -0.9012 0.4800 0.4857 0.4766 -0.8645 0.4770 3.6785 1.0036 1.0010 0.9975 1.8238 0.7415 0.7430 0.7628 1.7262 0.7490 1.6735 0.7937 0.7495 0.7582 1.6992 0.7586 3.6785 1.0036 1.0010 0.9975 1.8238 0.7415 0.7430 0.7628 1.7262 0.7490 1.6735 0.7937 0.7495 0.7582 1.6992 0.7586 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9700 0.9561 0.9569 0.7362 0.4943 0.5406 0.2432 0.1979 0.7557 0.7486 0.7482 0.6309 0.7574 0.1617 0.7551 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005275406 -629.100462325910 1.69664 -2.98818 -1.29154 6.59909 -5.11302 1.48607 -10.89975 9.18677 -1.71298 2.60975 6.63345 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1974,-.4384,.9787;-.5101,-.1912,2.3067;.777,-1.4201,.8688;-1.34,-.7995,.2684;.3822,.8391,.411;.7614,.7751,-.5582;-.2739,1.6168,.44;1.6326,-2.3296,-1.5858;-1.325,2.7524,.4918;-1.5228,2.8997,1.4243;1.2964,.6737,-1.9127;1.2606,-.2936,-2.1241;-2.1353,2.3769,.1284;.6555,1.0863,-2.5036;1.127,-1.9737,-2.3248;.2105,-2.1499,-2.0845; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.2865562819 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 2.148e-02 Time for diagonalization 0.010 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 0.036 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1974,-.4384,.9787;-.5101,-.1912,2.3067;.777,-1.4201,.8688;-1.34,-.7995,.2684;.3822,.8391,.411;.7614,.7751,-.5582;-.2739,1.6168,.44;1.6326,-2.3296,-1.5858;-1.325,2.7524,.4918;-1.5228,2.8997,1.4243;1.2964,.6737,-1.9127;1.2606,-.2936,-2.1241;-2.1353,2.3769,.1284;.6555,1.0863,-2.5036;1.127,-1.9737,-2.3248;.2105,-2.1499,-2.0845; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1151 GEPOL Volume 824.0913 GEPOL Surface-area 624.4325 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14712190 448.28655628 -1077.43367818 -1766.51349681 689.07981863 -0.06098896 -1254.45833598 625.31121408 2.00613440 35.999999702599 35.999999702599 71.999999405199 -39.210466356405 -3.290048781189 -42.500515137594 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6025 -681.5679 -681.5451 -531.2511 -530.9979 -530.6857 -530.6415 -192.2178 -35.6408 -34.3521 -34.2885 -31.5808 -30.8987 -30.6977 -30.2737 -17.6340 -17.4109 -16.5175 -16.3574 -16.2134 -15.9623 -15.2683 -14.9978 -13.5178 -13.1030 -12.9166 -12.7347 -12.5841 -12.4472 -12.0594 -11.9185 -11.4775 -11.3785 -10.7269 -10.5165 -10.3808 3.2030 3.6585 4.8475 5.7638 6.0905 6.5168 7.0306 7.7017 7.9360 8.5706 9.8299 10.1934 11.1867 12.9898 13.5935 14.9553 21.9790 22.3821 22.9228 23.4443 24.8087 25.0634 25.3903 26.1216 26.5388 27.0264 27.8544 28.5352 29.3076 29.8564 30.2892 31.0337 31.3061 31.4902 31.8072 32.1443 32.5017 32.6466 32.9202 33.5978 33.8961 34.0146 34.4480 35.1082 35.2176 35.5780 36.3889 36.6261 37.0057 37.4484 37.8748 40.5178 41.3552 45.0310 45.8330 46.1673 47.0095 47.3318 47.7271 47.7744 47.9156 47.9766 48.2497 48.4174 48.5469 48.6754 48.8635 49.0038 49.4631 51.7436 52.2951 52.5618 53.5309 54.9725 56.8050 59.8508 64.8367 64.9004 66.8866 67.1709 68.6737 69.3637 69.8089 72.2665 72.4836 74.7120 75.5806 79.7130 82.1164 87.8270 88.7985 88.9205 270.1081 687.3005 689.6383 694.4745 698.2348 890.5197 891.2108 899.2002 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.695267 -0.394067 -0.396612 -0.401470 -0.815346 0.528107 0.526759 0.474302 -0.856477 0.485842 -0.901026 0.480028 0.485853 0.476775 -0.864708 0.476774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3047 9.3941 9.3966 9.4015 8.8153 0.4719 0.4732 0.5257 8.8565 0.5142 8.9010 0.5200 0.5141 0.5232 8.8647 0.5232 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6953 -0.3941 -0.3966 -0.4015 -0.8153 0.5281 0.5268 0.4743 -0.8565 0.4858 -0.9010 0.4800 0.4859 0.4768 -0.8647 0.4768 3.6828 1.0040 1.0016 0.9991 1.8241 0.7409 0.7428 0.7629 1.7261 0.7491 1.6739 0.7938 0.7494 0.7581 1.6989 0.7589 3.6828 1.0040 1.0016 0.9991 1.8241 0.7409 0.7428 0.7629 1.7261 0.7491 1.6739 0.7938 0.7494 0.7581 1.6989 0.7589 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9708 0.9568 0.9591 0.7367 0.4939 0.5404 0.2429 0.1979 0.7556 0.7488 0.7482 0.6315 0.7573 0.1611 0.7554 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005272891 -629.100623962632 1.66678 -2.96245 -1.29566 6.61882 -5.12460 1.49422 -10.87267 9.15845 -1.71422 2.61725 6.65252 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1934,-.4388,.975;-.5066,-.1996,2.3039;.7844,-1.4153,.8598;-1.3336,-.8018,.2655;.3806,.8433,.4122;.7613,.7776,-.5569;-.2762,1.6207,.4417;1.6281,-2.3335,-1.5815;-1.3285,2.7566,.494;-1.5286,2.9055,1.4253;1.299,.6695,-1.9093;1.2515,-.2963,-2.1206;-2.1406,2.3833,.1302;.6643,1.089,-2.5013;1.1271,-1.9796,-2.3245;.2097,-2.1566,-2.0892; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.3875107195 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 2.150e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.064 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1934,-.4388,.975;-.5066,-.1996,2.3039;.7844,-1.4153,.8598;-1.3336,-.8018,.2655;.3806,.8433,.4122;.7613,.7776,-.5569;-.2762,1.6207,.4417;1.6281,-2.3335,-1.5815;-1.3285,2.7566,.494;-1.5286,2.9055,1.4253;1.299,.6695,-1.9093;1.2515,-.2963,-2.1206;-2.1406,2.3833,.1302;.6643,1.089,-2.5013;1.1271,-1.9796,-2.3245;.2097,-2.1566,-2.0892; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1151 GEPOL Volume 824.2960 GEPOL Surface-area 624.3811 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14718847 448.38751072 -1077.53469919 -1766.72030084 689.18560165 -0.06105956 -1254.46383036 625.31664189 2.00612577 35.999992512958 35.999992512958 71.999985025916 -39.211181098196 -3.290141649624 -42.501322747820 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6008 -681.5608 -681.5435 -531.2476 -530.9973 -530.6794 -530.6447 -192.2035 -35.6492 -34.3537 -34.2935 -31.5757 -30.8998 -30.6957 -30.2821 -17.6279 -17.4145 -16.5075 -16.3639 -16.2105 -15.9655 -15.2724 -15.0030 -13.5209 -13.1026 -12.9192 -12.7352 -12.5814 -12.4522 -12.0593 -11.9179 -11.4749 -11.3769 -10.7253 -10.5125 -10.3890 3.2079 3.6589 4.8470 5.7679 6.0907 6.5203 7.0386 7.7030 7.9332 8.5723 9.8375 10.1932 11.1940 13.0119 13.6006 14.9915 21.9861 22.3804 22.9205 23.4479 24.8221 25.0651 25.3894 26.1304 26.5516 27.0346 27.8536 28.5374 29.3040 29.8438 30.2765 31.0325 31.3081 31.4870 31.8070 32.1414 32.4803 32.6511 32.9055 33.6160 33.8940 34.0193 34.4299 35.1122 35.2229 35.5938 36.3810 36.6316 37.0232 37.4605 37.9175 40.5261 41.3508 45.0405 45.8889 46.1970 47.0130 47.3272 47.7332 47.7789 47.9183 47.9730 48.2566 48.4120 48.5611 48.6771 48.8770 49.0512 49.4515 51.7415 52.3084 52.5852 53.5274 54.9684 56.8421 59.8796 64.8357 64.9175 66.9169 67.2205 68.7244 69.3766 69.8371 72.2550 72.4679 74.7086 75.5778 79.6760 82.1438 87.8594 88.8517 88.9480 270.1530 687.3009 689.6332 694.4895 698.2303 890.5605 891.2288 899.2298 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.693251 -0.393835 -0.396117 -0.400099 -0.815331 0.528261 0.526765 0.474058 -0.856502 0.485765 -0.900762 0.480035 0.485762 0.476871 -0.864721 0.476598 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3067 9.3938 9.3961 9.4001 8.8153 0.4717 0.4732 0.5259 8.8565 0.5142 8.9008 0.5200 0.5142 0.5231 8.8647 0.5234 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6933 -0.3938 -0.3961 -0.4001 -0.8153 0.5283 0.5268 0.4741 -0.8565 0.4858 -0.9008 0.4800 0.4858 0.4769 -0.8647 0.4766 3.6854 1.0042 1.0021 1.0008 1.8242 0.7405 0.7429 0.7633 1.7260 0.7491 1.6742 0.7939 0.7494 0.7580 1.6987 0.7590 3.6854 1.0042 1.0021 1.0008 1.8242 0.7405 0.7429 0.7633 1.7260 0.7491 1.6742 0.7939 0.7494 0.7580 1.6987 0.7590 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9712 0.9571 0.9611 0.7367 0.4939 0.5405 0.2427 0.1976 0.7557 0.7489 0.7484 0.6320 0.7572 0.1607 0.7557 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005270821 -629.100645106884 1.62095 -2.93781 -1.31686 6.63580 -5.12437 1.51143 -10.84012 9.13018 -1.70994 2.63485 6.69726 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1879,-.4397,.9696;-.4998,-.2111,2.3007;.7975,-1.4071,.8449;-1.3254,-.8031,.259;.3767,.8501,.415;.7602,.7838,-.5537;-.2822,1.6258,.4455;1.6182,-2.3449,-1.5777;-1.3344,2.7636,.498;-1.5378,2.9141,1.4285;1.301,.6674,-1.9033;1.2623,-.2989,-2.1119;-2.1475,2.3942,.1329;.6668,1.0798,-2.5009;1.1253,-1.9867,-2.3242;.2055,-2.1634,-2.0982; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.4355975343 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 2.150e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.119 sec Total time needed 0.142 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1879,-.4397,.9696;-.4998,-.2111,2.3007;.7975,-1.4071,.8449;-1.3254,-.8031,.259;.3767,.8501,.415;.7602,.7838,-.5537;-.2822,1.6258,.4455;1.6182,-2.3449,-1.5777;-1.3344,2.7636,.498;-1.5378,2.9141,1.4285;1.301,.6674,-1.9033;1.2623,-.2989,-2.1119;-2.1475,2.3942,.1329;.6668,1.0798,-2.5009;1.1253,-1.9867,-2.3242;.2055,-2.1634,-2.0982; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1151 GEPOL Volume 824.5758 GEPOL Surface-area 624.2110 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -629.14724377 448.43559753 -1077.58284130 -1766.83606030 689.25321900 -0.06091833 -1254.46438121 625.31713744 2.00612506 35.999986300228 35.999986300228 71.999972600457 -39.211218983586 -3.290123872107 -42.501342855693 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6032 -681.5589 -681.5485 -531.2440 -530.9963 -530.6732 -530.6496 -192.1969 -35.6547 -34.3564 -34.3038 -31.5682 -30.8970 -30.6885 -30.2855 -17.6232 -17.4203 -16.4968 -16.3661 -16.1983 -15.9645 -15.2787 -15.0085 -13.5260 -13.1049 -12.9235 -12.7370 -12.5787 -12.4539 -12.0613 -11.9190 -11.4791 -11.3743 -10.7238 -10.5135 -10.3851 3.2120 3.6592 4.8447 5.7734 6.0917 6.5135 7.0386 7.7029 7.9294 8.5423 9.8428 10.1898 11.1904 13.0332 13.5965 15.0022 21.9839 22.3760 22.9145 23.4332 24.8244 25.0698 25.3914 26.1361 26.5595 27.0593 27.8386 28.5359 29.3005 29.8316 30.2720 31.0247 31.3100 31.4856 31.8037 32.1314 32.4569 32.6586 32.8992 33.6175 33.8846 34.0475 34.4161 35.1056 35.2177 35.6189 36.3809 36.6335 37.0300 37.4555 37.9445 40.5282 41.3505 45.0751 45.8676 46.1745 47.0235 47.3219 47.7378 47.7930 47.9232 47.9738 48.2668 48.4037 48.5921 48.6877 48.8752 49.0451 49.4417 51.7447 52.3183 52.6343 53.5360 54.9474 56.8514 59.8690 64.8406 64.9279 66.9328 67.2691 68.6481 69.3916 69.8522 72.2450 72.4927 74.6429 75.5758 79.6435 82.1480 87.9110 88.8593 88.9474 270.1771 687.2987 689.6176 694.4335 698.2207 890.5737 891.2287 899.2595 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.692591 -0.393926 -0.396117 -0.398768 -0.815529 0.528529 0.526723 0.473740 -0.856581 0.485682 -0.900159 0.479882 0.485557 0.477101 -0.864983 0.476260 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3074 9.3939 9.3961 9.3988 8.8155 0.4715 0.4733 0.5263 8.8566 0.5143 8.9002 0.5201 0.5144 0.5229 8.8650 0.5237 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6926 -0.3939 -0.3961 -0.3988 -0.8155 0.5285 0.5267 0.4737 -0.8566 0.4857 -0.9002 0.4799 0.4856 0.4771 -0.8650 0.4763 3.6863 1.0040 1.0022 1.0026 1.8241 0.7399 0.7432 0.7637 1.7257 0.7491 1.6750 0.7942 0.7495 0.7578 1.6981 0.7593 3.6863 1.0040 1.0022 1.0026 1.8241 0.7399 0.7432 0.7637 1.7257 0.7491 1.6750 0.7942 0.7495 0.7578 1.6981 0.7593 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9711 0.9565 0.9629 0.7362 0.4941 0.5408 0.2420 0.1974 0.7557 0.7490 0.7487 0.6333 0.7570 0.1596 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005267104 -629.100654789162 1.55589 -2.89575 -1.33986 6.64223 -5.13088 1.51136 -10.78851 9.08460 -1.70391 2.64249 6.71668 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1879,-.4397,.9696;-.4998,-.2111,2.3007;.7975,-1.4071,.8449;-1.3254,-.8031,.259;.3767,.8501,.415;.7602,.7838,-.5537;-.2822,1.6258,.4455;1.6182,-2.3449,-1.5777;-1.3344,2.7636,.498;-1.5378,2.9141,1.4285;1.301,.6674,-1.9033;1.2623,-.2989,-2.1119;-2.1475,2.3942,.1329;.6668,1.0798,-2.5009;1.1253,-1.9867,-2.3242;.2055,-2.1634,-2.0982; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 448.4355975343 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 2.150e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.036 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 2 cpcm smd true smdsolvent "WATER" 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:-.1879,-.4397,.9696;-.4998,-.2111,2.3007;.7975,-1.4071,.8449;-1.3254,-.8031,.259;.3767,.8501,.415;.7602,.7838,-.5537;-.2822,1.6258,.4455;1.6182,-2.3449,-1.5777;-1.3344,2.7636,.498;-1.5378,2.9141,1.4285;1.301,.6674,-1.9033;1.2623,-.2989,-2.1119;-2.1475,2.3942,.1329;.6668,1.0798,-2.5009;1.1253,-1.9867,-2.3242;.2055,-2.1634,-2.0982; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1151 GEPOL Volume 824.5758 GEPOL Surface-area 624.2110 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -629.14724627 448.43559753 -1077.58284380 -1766.83612391 689.25328011 -0.06091855 -1254.46457548 625.31732921 2.00612476 35.999986300723 35.999986300723 71.999972601446 -39.211223435341 -3.290123999910 -42.501347435251 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6054 -681.5573 -681.5518 -531.2402 -530.9944 -530.6711 -530.6557 -192.1982 -35.6553 -34.3569 -34.3047 -31.5674 -30.8971 -30.6878 -30.2864 -17.6231 -17.4196 -16.4963 -16.3675 -16.1977 -15.9649 -15.2792 -15.0089 -13.5263 -13.1052 -12.9237 -12.7375 -12.5785 -12.4543 -12.0618 -11.9193 -11.4797 -11.3744 -10.7231 -10.5139 -10.3856 3.2120 3.6593 4.8444 5.7735 6.0919 6.5135 7.0386 7.7027 7.9293 8.5419 9.8431 10.1896 11.1902 13.0325 13.5962 15.0016 21.9838 22.3760 22.9147 23.4333 24.8242 25.0699 25.3910 26.1362 26.5594 27.0592 27.8387 28.5357 29.3007 29.8315 30.2718 31.0249 31.3103 31.4858 31.8036 32.1306 32.4569 32.6582 32.8987 33.6168 33.8844 34.0471 34.4161 35.1054 35.2172 35.6184 36.3807 36.6332 37.0296 37.4554 37.9440 40.5283 41.3507 45.0747 45.8670 46.1743 47.0235 47.3220 47.7379 47.7930 47.9230 47.9733 48.2673 48.4039 48.5922 48.6878 48.8752 49.0448 49.4409 51.7444 52.3184 52.6344 53.5358 54.9473 56.8510 59.8690 64.8410 64.9283 66.9323 67.2686 68.6469 69.3910 69.8517 72.2454 72.4932 74.6419 75.5762 79.6438 82.1481 87.9103 88.8586 88.9468 270.1759 687.2991 689.6194 694.4313 698.2223 890.5715 891.2290 899.2582 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.692575 -0.393901 -0.396128 -0.398787 -0.815464 0.528524 0.526707 0.473717 -0.856559 0.485669 -0.900242 0.479910 0.485545 0.477131 -0.864949 0.476251 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.3074 9.3939 9.3961 9.3988 8.8155 0.4715 0.4733 0.5263 8.8566 0.5143 8.9002 0.5201 0.5145 0.5229 8.8649 0.5237 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.6926 -0.3939 -0.3961 -0.3988 -0.8155 0.5285 0.5267 0.4737 -0.8566 0.4857 -0.9002 0.4799 0.4855 0.4771 -0.8649 0.4763 3.6863 1.0040 1.0021 1.0025 1.8241 0.7399 0.7432 0.7638 1.7257 0.7491 1.6749 0.7942 0.7496 0.7577 1.6981 0.7593 3.6863 1.0040 1.0021 1.0025 1.8241 0.7399 0.7432 0.7638 1.7257 0.7491 1.6749 0.7942 0.7496 0.7577 1.6981 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.9565 0.9629 0.7362 0.4941 0.5408 0.2419 0.1974 0.7558 0.7491 0.7487 0.6333 0.7570 0.1596 0.7561 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 10 11 10 13 11 14 14 15 -0.005267104 -629.100657289224 1.55589 -2.89573 -1.33984 6.64223 -5.13081 1.51143 -10.78851 9.08466 -1.70385 2.64248 6.71665