Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8116,-.3015,.6481;2.0677,.2601,.8346;.932,-1.5968,.1578;.0908,-.3055,1.835;.0722,.5734,-.3322;.6267,.8728,-1.1543;-.8397,.2126,-.6704;2.1502,.6011,-2.3587;-2.8537,-1.3576,1.5617;-1.6073,1.4261,2.3587;-2.1386,-.274,-1.1605;-2.6691,-.4717,-.3472;3.3209,-.6845,-2.1627;2.7609,-1.4589,-2.0406;-1.9774,-1.1297,-1.5738;3.6507,-.4994,-1.2755;-3.4253,-.7031,1.1441;-3.1632,.147,1.5592;1.4249,1.2665,-2.3381;1.8563,2.1022,-2.1275;-2.4904,1.7013,2.0923;-2.3502,2.1288,1.2443; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.7260906200 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 2.096e-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 0.012 sec Total time needed 0.022 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8116,-.3015,.6481;2.0677,.2601,.8346;.932,-1.5968,.1578;.0908,-.3055,1.835;.0722,.5734,-.3322;.6267,.8728,-1.1543;-.8397,.2126,-.6704;2.1502,.6011,-2.3587;-2.8537,-1.3576,1.5617;-1.6073,1.4261,2.3587;-2.1386,-.274,-1.1605;-2.6691,-.4717,-.3472;3.3209,-.6845,-2.1627;2.7609,-1.4589,-2.0406;-1.9774,-1.1297,-1.5738;3.6507,-.4994,-1.2755;-3.4253,-.7031,1.1441;-3.1632,.147,1.5592;1.4249,1.2665,-2.3381;1.8563,2.1022,-2.1275;-2.4904,1.7013,2.0923;-2.3502,2.1288,1.2443; 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 1594 GEPOL Volume 1061.3029 GEPOL Surface-area 812.2057 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72327285 660.72609062 -1442.44936347 -2400.02122346 957.57185998 -0.06708079 -1558.66521829 776.94194544 2.00615403 46.000022869864 46.000022869864 92.000045739727 -49.233076507970 -4.182806890819 -53.415883398790 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6325 -681.5857 -681.5543 -531.1229 -530.6496 -530.6315 -530.5628 -530.5298 -530.2498 -192.1966 -35.6613 -34.3614 -34.3002 -31.4529 -30.7677 -30.6279 -30.4592 -30.2566 -29.9455 -17.6400 -17.3102 -16.3536 -16.3136 -16.1664 -16.1572 -15.9618 -15.9241 -15.2725 -15.0044 -13.5062 -13.0792 -12.9668 -12.7674 -12.7142 -12.5099 -12.4819 -12.2249 -12.0547 -11.8880 -11.4900 -11.2644 -10.5948 -10.4200 -10.3397 -10.3346 -10.0820 2.9898 3.3927 4.4375 4.7602 5.1185 5.9009 6.0719 6.9067 7.2399 7.7548 8.1082 8.3551 8.6363 9.1963 10.1223 10.6191 11.3860 13.1895 13.8445 15.0214 21.8500 22.2444 22.5670 23.3258 23.6212 23.9474 24.5523 24.8791 25.3209 25.5842 25.8969 26.5788 26.9818 27.3463 27.8007 28.1508 28.2556 28.7890 29.3816 29.8252 30.1680 30.6766 30.9010 31.2144 31.7752 31.8583 32.1407 32.2794 32.7418 32.7833 32.9912 33.3531 33.8127 33.9855 34.4159 35.0813 35.3086 35.9771 36.2827 36.4533 36.8396 37.4091 37.7471 38.1242 38.9151 40.6878 41.8744 45.1222 46.0062 46.1807 46.9346 47.4135 47.5912 47.8384 47.8732 48.0220 48.1047 48.1642 48.3210 48.3942 48.4188 48.5572 48.6380 48.7649 48.9408 49.0868 49.1653 49.2504 49.8575 51.4224 51.7810 52.4396 52.8709 53.5457 54.0097 55.5182 56.8993 60.2697 64.9633 65.0081 66.6634 67.6349 67.9486 68.4245 69.3226 69.5652 70.1308 72.4379 72.5378 74.0193 74.1415 74.9244 76.6201 80.3613 82.3644 87.9912 88.9298 89.0702 270.2142 687.1756 687.7254 691.5034 693.8515 695.6457 698.7622 890.6203 891.4607 899.3278 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.694134 -0.398450 -0.397989 -0.394916 -0.822576 0.524870 0.526517 0.476319 0.463094 0.468222 -0.903947 0.473985 -0.866666 0.473513 0.474956 0.472904 -0.905668 0.463368 -0.896527 0.476831 -0.872040 0.470068 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3059 9.3984 9.3980 9.3949 8.8226 0.4751 0.4735 0.5237 0.5369 0.5318 8.9039 0.5260 8.8667 0.5265 0.5250 0.5271 8.9057 0.5366 8.8965 0.5232 8.8720 0.5299 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6941 -0.3984 -0.3980 -0.3949 -0.8226 0.5249 0.5265 0.4763 0.4631 0.4682 -0.9039 0.4740 -0.8667 0.4735 0.4750 0.4729 -0.9057 0.4634 -0.8965 0.4768 -0.8720 0.4701 3.6845 0.9986 1.0041 1.0053 1.8092 0.7456 0.7437 0.7972 0.7713 0.7749 1.6677 0.8031 1.6927 0.7629 0.7600 0.7652 1.6471 0.8085 1.6792 0.7579 1.6800 0.7645 3.6845 0.9986 1.0041 1.0053 1.8092 0.7456 0.7437 0.7972 0.7713 0.7749 1.6677 0.8031 1.6927 0.7629 0.7600 0.7652 1.6471 0.8085 1.6792 0.7579 1.6800 0.7645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9537 0.9612 0.9480 0.7459 0.5059 0.4993 0.2349 0.2384 0.1510 0.6451 0.7692 0.7518 0.6240 0.7586 0.1777 0.7573 0.7552 0.6664 0.1432 0.7575 0.7633 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007958686 -781.663197248409 -8.16763 8.68146 0.51383 4.27114 -4.00406 0.26708 -8.19790 6.92474 -1.27316 1.39867 3.55514 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8107,-.2999,.6496;2.0665,.2608,.841;.9298,-1.5933,.1511;.0886,-.3116,1.8377;.0724,.577,-.329;.6251,.8759,-1.1521;-.8405,.2153,-.6663;2.1442,.5936,-2.3547;-2.8601,-1.3551,1.5643;-1.6065,1.42,2.3548;-2.1367,-.2775,-1.1571;-2.6667,-.4769,-.3426;3.3198,-.6803,-2.1664;2.7645,-1.458,-2.0436;-1.9752,-1.1326,-1.5717;3.6544,-.4973,-1.2816;-3.4277,-.7019,1.1414;-3.1632,.1493,1.5526;1.4243,1.2669,-2.3384;1.8631,2.0999,-2.1309;-2.4892,1.7014,2.0925;-2.3488,2.134,1.2438; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.6706427416 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 2.099e-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 0.084 sec Total time needed 0.094 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8107,-.2999,.6496;2.0665,.2608,.841;.9298,-1.5933,.1511;.0886,-.3116,1.8377;.0724,.577,-.329;.6251,.8759,-1.1521;-.8405,.2153,-.6663;2.1442,.5936,-2.3547;-2.8601,-1.3551,1.5643;-1.6065,1.42,2.3548;-2.1367,-.2775,-1.1571;-2.6667,-.4769,-.3426;3.3198,-.6803,-2.1664;2.7645,-1.458,-2.0436;-1.9752,-1.1326,-1.5717;3.6544,-.4973,-1.2816;-3.4277,-.7019,1.1414;-3.1632,.1493,1.5526;1.4243,1.2669,-2.3384;1.8631,2.0999,-2.1309;-2.4892,1.7014,2.0925;-2.3488,2.134,1.2438; 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 1594 GEPOL Volume 1061.0033 GEPOL Surface-area 812.3385 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -781.72329651 660.67064274 -1442.39393925 -2399.91054382 957.51660457 -0.06717817 -1558.64892608 776.92562957 2.00617519 46.000024020302 46.000024020302 92.000048040605 -49.231469601807 -4.182708467507 -53.414178069315 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6312 -681.5904 -681.5481 -531.1308 -530.6397 -530.6319 -530.5603 -530.5295 -530.2423 -192.2039 -35.6519 -34.3560 -34.2946 -31.4509 -30.7659 -30.6216 -30.4503 -30.2490 -29.9465 -17.6387 -17.3075 -16.3406 -16.3092 -16.1683 -16.1479 -15.9519 -15.9244 -15.2677 -14.9977 -13.5054 -13.0805 -12.9661 -12.7643 -12.7137 -12.5088 -12.4786 -12.2263 -12.0536 -11.8876 -11.4898 -11.2613 -10.5881 -10.4213 -10.3344 -10.3311 -10.0858 2.9876 3.3916 4.4360 4.7627 5.1192 5.8971 6.0622 6.9039 7.2293 7.7542 8.1083 8.3602 8.6547 9.1982 10.1179 10.6132 11.3940 13.1678 13.8223 14.9958 21.8371 22.2427 22.5583 23.3223 23.6164 23.9435 24.5490 24.8820 25.3255 25.5827 25.8861 26.5802 26.9701 27.3439 27.8197 28.1679 28.2570 28.8055 29.3768 29.8300 30.1715 30.6790 30.9062 31.2380 31.7734 31.8681 32.1514 32.2868 32.7424 32.7780 32.9958 33.3465 33.8229 33.9888 34.4028 35.0783 35.3033 35.9835 36.2653 36.4564 36.8204 37.4024 37.7200 38.1023 38.9343 40.6818 41.8787 45.1348 45.9770 46.1559 46.9398 47.4206 47.5910 47.8368 47.8850 48.0178 48.1052 48.1664 48.3085 48.4033 48.4262 48.5538 48.6350 48.7531 48.9142 49.0523 49.1685 49.2443 49.8529 51.4254 51.7781 52.4372 52.8641 53.5324 54.0071 55.5099 56.9199 60.2676 64.9613 64.9838 66.6539 67.5978 67.9758 68.4334 69.3309 69.5287 70.1245 72.4745 72.4903 74.0238 74.1954 74.9550 76.5861 80.3152 82.3642 87.9741 88.8839 89.0375 270.1839 687.1782 687.7244 691.5302 693.9144 695.6861 698.7470 890.5962 891.4359 899.3071 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.695520 -0.398237 -0.398770 -0.396237 -0.822314 0.524767 0.526615 0.476448 0.463182 0.468055 -0.904307 0.474201 -0.866384 0.473744 0.474830 0.473133 -0.905333 0.463328 -0.897035 0.476531 -0.871888 0.470152 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3045 9.3982 9.3988 9.3962 8.8223 0.4752 0.4734 0.5236 0.5368 0.5319 8.9043 0.5258 8.8664 0.5263 0.5252 0.5269 8.9053 0.5367 8.8970 0.5235 8.8719 0.5298 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6955 -0.3982 -0.3988 -0.3962 -0.8223 0.5248 0.5266 0.4764 0.4632 0.4681 -0.9043 0.4742 -0.8664 0.4737 0.4748 0.4731 -0.9053 0.4633 -0.8970 0.4765 -0.8719 0.4702 3.6828 0.9991 1.0030 1.0039 1.8098 0.7458 0.7435 0.7971 0.7712 0.7751 1.6673 0.8027 1.6936 0.7626 0.7602 0.7648 1.6477 0.8087 1.6785 0.7583 1.6802 0.7645 3.6828 0.9991 1.0030 1.0039 1.8098 0.7458 0.7435 0.7971 0.7712 0.7751 1.6673 0.8027 1.6936 0.7626 0.7602 0.7648 1.6477 0.8087 1.6785 0.7583 1.6802 0.7645 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9545 0.9601 0.9460 0.7465 0.5061 0.4990 0.2349 0.2387 0.1520 0.6439 0.7691 0.7516 0.6228 0.7587 0.1785 0.7571 0.7552 0.6661 0.1436 0.7578 0.7633 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007960638 -781.663207979700 -8.15066 8.67498 0.52431 4.26374 -4.00816 0.25558 -8.20770 6.93443 -1.27328 1.40052 3.55984 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.809,-.2987,.6512;2.0643,.2609,.8477;.9273,-1.5914,.1484;.0846,-.314,1.8396;.0726,.5806,-.3256;.6246,.8776,-1.1492;-.8403,.2168,-.6632;2.1472,.5908,-2.35;-2.8668,-1.3539,1.5634;-1.6054,1.4155,2.352;-2.1335,-.2807,-1.153;-2.6669,-.4774,-.3387;3.3186,-.6771,-2.1726;2.7656,-1.4561,-2.0484;-1.9715,-1.137,-1.5648;3.6577,-.4951,-1.2896;-3.4301,-.6998,1.137;-3.1654,.1504,1.5502;1.4256,1.2637,-2.3383;1.8633,2.0983,-2.1346;-2.4875,1.7003,2.0908;-2.3453,2.1363,1.2428; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.7536733725 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 2.097e-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 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.809,-.2987,.6512;2.0643,.2609,.8477;.9273,-1.5914,.1484;.0846,-.314,1.8396;.0726,.5806,-.3256;.6246,.8776,-1.1492;-.8403,.2168,-.6632;2.1472,.5908,-2.35;-2.8668,-1.3539,1.5634;-1.6054,1.4155,2.352;-2.1335,-.2807,-1.153;-2.6669,-.4774,-.3387;3.3186,-.6771,-2.1726;2.7656,-1.4561,-2.0484;-1.9715,-1.137,-1.5648;3.6577,-.4951,-1.2896;-3.4301,-.6998,1.137;-3.1654,.1504,1.5502;1.4256,1.2637,-2.3383;1.8633,2.0983,-2.1346;-2.4875,1.7003,2.0908;-2.3453,2.1363,1.2428; 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 1596 GEPOL Volume 1060.5581 GEPOL Surface-area 812.2435 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72338093 660.75367337 -1442.47705430 -2400.08950375 957.61244945 -0.06718525 -1558.64531993 776.92193901 2.00618008 46.000029109139 46.000029109139 92.000058218278 -49.230953393796 -4.182767666036 -53.413721059832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6280 -681.5945 -681.5485 -531.1355 -530.6467 -530.6215 -530.5554 -530.5381 -530.2504 -192.2100 -35.6454 -34.3516 -34.2910 -31.4521 -30.7682 -30.6253 -30.4461 -30.2433 -29.9485 -17.6383 -17.3070 -16.3302 -16.3071 -16.1776 -16.1423 -15.9471 -15.9285 -15.2640 -14.9921 -13.5082 -13.0844 -12.9671 -12.7666 -12.7137 -12.5098 -12.4766 -12.2274 -12.0530 -11.8862 -11.4899 -11.2639 -10.5826 -10.4233 -10.3354 -10.3304 -10.0881 2.9883 3.3907 4.4359 4.7657 5.1210 5.8954 6.0557 6.9029 7.2265 7.7528 8.1091 8.3756 8.6648 9.2064 10.1233 10.6094 11.4021 13.1559 13.7992 14.9760 21.8189 22.2431 22.5552 23.3189 23.6140 23.9351 24.5362 24.8710 25.3213 25.5829 25.8746 26.5802 26.9678 27.3422 27.8337 28.1791 28.2646 28.8077 29.3744 29.8330 30.1731 30.6794 30.9089 31.2626 31.7756 31.8754 32.1587 32.2942 32.7422 32.7817 33.0007 33.3509 33.8299 33.9920 34.3896 35.0720 35.3051 35.9805 36.2470 36.4642 36.8046 37.3937 37.6935 38.0858 38.9463 40.6835 41.8834 45.1352 45.9491 46.1456 46.9424 47.4262 47.5921 47.8343 47.8929 48.0135 48.1086 48.1670 48.2993 48.4098 48.4349 48.5497 48.6334 48.7443 48.9042 49.0222 49.1666 49.2366 49.8542 51.4249 51.7782 52.4346 52.8459 53.5255 54.0016 55.4915 56.9167 60.2803 64.9422 64.9770 66.6578 67.5638 67.9874 68.4968 69.3418 69.5072 70.1242 72.4507 72.4783 74.0364 74.2769 75.0144 76.5828 80.2973 82.3740 87.9556 88.8467 89.0231 270.1641 687.1818 687.7257 691.5469 693.9711 695.7237 698.7479 890.5780 891.4128 899.2853 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696157 -0.397829 -0.399473 -0.397465 -0.821788 0.524670 0.526783 0.476630 0.463414 0.468078 -0.904819 0.474491 -0.865952 0.473986 0.474734 0.473485 -0.905029 0.463578 -0.897928 0.476175 -0.872072 0.470173 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3038 9.3978 9.3995 9.3975 8.8218 0.4753 0.4732 0.5234 0.5366 0.5319 8.9048 0.5255 8.8660 0.5260 0.5253 0.5265 8.9050 0.5364 8.8979 0.5238 8.8721 0.5298 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6962 -0.3978 -0.3995 -0.3975 -0.8218 0.5247 0.5268 0.4766 0.4634 0.4681 -0.9048 0.4745 -0.8660 0.4740 0.4747 0.4735 -0.9050 0.4636 -0.8979 0.4762 -0.8721 0.4702 3.6820 0.9998 1.0021 1.0023 1.8107 0.7461 0.7432 0.7969 0.7710 0.7752 1.6666 0.8023 1.6947 0.7624 0.7603 0.7643 1.6485 0.8084 1.6772 0.7585 1.6800 0.7645 3.6820 0.9998 1.0021 1.0023 1.8107 0.7461 0.7432 0.7969 0.7710 0.7752 1.6666 0.8023 1.6947 0.7624 0.7603 0.7643 1.6485 0.8084 1.6772 0.7585 1.6800 0.7645 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9555 0.9591 0.9440 0.7475 0.5065 0.4983 0.2348 0.2391 0.1534 0.6423 0.7689 0.7513 0.6212 0.7587 0.1797 0.7569 0.7551 0.6658 0.1437 0.7581 0.7633 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007964121 -781.663241491416 -8.12912 8.65883 0.52971 4.25997 -4.01018 0.24979 -8.21847 6.95282 -1.26564 1.39458 3.54474 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8044,-.2953,.6551;2.0586,.261,.8628;.922,-1.5861,.1431;.0745,-.319,1.8432;.0717,.5899,-.3164;.6231,.8829,-1.1406;-.8407,.2204,-.6553;2.1413,.5773,-2.3513;-2.8868,-1.3489,1.5653;-1.6013,1.4009,2.34;-2.1257,-.2879,-1.1399;-2.6614,-.4874,-.325;3.3132,-.6643,-2.1872;2.7729,-1.4523,-2.062;-1.9582,-1.1434,-1.5513;3.6679,-.4884,-1.3088;-3.4395,-.6935,1.1268;-3.1738,.157,1.5395;1.4263,1.2605,-2.3357;1.8761,2.0895,-2.1355;-2.4822,1.6982,2.0872;-2.339,2.1404,1.242; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.0995551126 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 2.087e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8044,-.2953,.6551;2.0586,.261,.8628;.922,-1.5861,.1431;.0745,-.319,1.8432;.0717,.5899,-.3164;.6231,.8829,-1.1406;-.8407,.2204,-.6553;2.1413,.5773,-2.3513;-2.8868,-1.3489,1.5653;-1.6013,1.4009,2.34;-2.1257,-.2879,-1.1399;-2.6614,-.4874,-.325;3.3132,-.6643,-2.1872;2.7729,-1.4523,-2.062;-1.9582,-1.1434,-1.5513;3.6679,-.4884,-1.3088;-3.4395,-.6935,1.1268;-3.1738,.157,1.5395;1.4263,1.2605,-2.3357;1.8761,2.0895,-2.1355;-2.4822,1.6982,2.0872;-2.339,2.1404,1.242; 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 1593 GEPOL Volume 1059.2026 GEPOL Surface-area 811.9444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72357059 661.09955511 -1442.82312571 -2400.80939572 957.98627001 -0.06722889 -1558.64124976 776.91767916 2.00618584 46.000039610379 46.000039610379 92.000079220757 -49.230315385866 -4.183029471875 -53.413344857740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6236 -681.5992 -681.5479 -531.1387 -530.6668 -530.5976 -530.5498 -530.5451 -530.2717 -192.2133 -35.6347 -34.3456 -34.2812 -31.4538 -30.7753 -30.6370 -30.4402 -30.2263 -29.9510 -17.6340 -17.3052 -16.3133 -16.3064 -16.1900 -16.1380 -15.9403 -15.9352 -15.2562 -14.9818 -13.5186 -13.0967 -12.9691 -12.7711 -12.7178 -12.5125 -12.4670 -12.2320 -12.0477 -11.8822 -11.4884 -11.2705 -10.5715 -10.4236 -10.3391 -10.3176 -10.1003 2.9922 3.3873 4.4420 4.7745 5.1234 5.8927 6.0442 6.9070 7.2272 7.7451 8.1098 8.3993 8.7006 9.2368 10.1514 10.6103 11.4283 13.1369 13.7570 14.9477 21.7848 22.2239 22.5448 23.3031 23.5971 23.9149 24.5056 24.8424 25.3185 25.5840 25.8562 26.5700 26.9782 27.3344 27.8665 28.2114 28.2759 28.8274 29.3765 29.8389 30.1850 30.6933 30.9104 31.3071 31.7866 31.8932 32.1675 32.3151 32.7287 32.7948 33.0220 33.3476 33.8437 33.9986 34.3611 35.0695 35.3078 35.9742 36.2051 36.4862 36.7418 37.3750 37.6543 38.0570 39.0285 40.7009 41.8992 45.1349 45.9143 46.1357 46.9543 47.4469 47.5976 47.8247 47.9088 48.0116 48.1164 48.1708 48.2751 48.4220 48.4683 48.5388 48.6317 48.7275 48.8911 48.9824 49.1709 49.2290 49.8635 51.4088 51.7702 52.4383 52.8009 53.5091 54.0017 55.4628 56.9245 60.3297 64.9302 64.9539 66.6872 67.4924 68.0154 68.5541 69.3636 69.4847 70.1436 72.4371 72.5045 74.0100 74.4908 75.1794 76.6150 80.2866 82.4143 87.9216 88.7983 89.0115 270.1443 687.2042 687.7364 691.5857 694.0897 695.8396 698.7715 890.5580 891.3686 899.2468 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696537 -0.396786 -0.400725 -0.399896 -0.820749 0.524465 0.527229 0.477329 0.464045 0.467902 -0.906050 0.475297 -0.865040 0.474682 0.474589 0.474320 -0.904113 0.464060 -0.900185 0.475283 -0.872288 0.470094 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3035 9.3968 9.4007 9.3999 8.8207 0.4755 0.4728 0.5227 0.5360 0.5321 8.9061 0.5247 8.8650 0.5253 0.5254 0.5257 8.9041 0.5359 8.9002 0.5247 8.8723 0.5299 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6965 -0.3968 -0.4007 -0.3999 -0.8207 0.5245 0.5272 0.4773 0.4640 0.4679 -0.9061 0.4753 -0.8650 0.4747 0.4746 0.4743 -0.9041 0.4641 -0.9002 0.4753 -0.8723 0.4701 3.6817 1.0013 1.0005 0.9992 1.8123 0.7466 0.7423 0.7962 0.7704 0.7759 1.6650 0.8013 1.6971 0.7616 0.7604 0.7632 1.6507 0.8079 1.6742 0.7593 1.6799 0.7646 3.6817 1.0013 1.0005 0.9992 1.8123 0.7466 0.7423 0.7962 0.7704 0.7759 1.6650 0.8013 1.6971 0.7616 0.7604 0.7632 1.6507 0.8079 1.6742 0.7593 1.6799 0.7646 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9581 0.9576 0.9394 0.7502 0.5075 0.4960 0.2342 0.2406 0.1566 0.6384 0.7684 0.7504 0.6168 0.7587 0.1830 0.7563 0.7549 0.6651 0.1440 0.7589 0.7634 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007975526 -781.663271010852 -8.06393 8.62418 0.56025 4.22803 -4.02428 0.20375 -8.25653 6.98945 -1.26709 1.40032 3.55934 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8045,-.2951,.6556;2.0592,.26,.8621;.9218,-1.5859,.1452;.0746,-.3174,1.8429;.0716,.5898,-.3163;.6235,.8822,-1.1405;-.8413,.2207,-.6547;2.1425,.5796,-2.3495;-2.8901,-1.3498,1.5665;-1.6012,1.3986,2.3378;-2.1239,-.2881,-1.141;-2.6626,-.4833,-.3272;3.3126,-.6651,-2.189;2.7738,-1.4539,-2.0623;-1.9552,-1.1455,-1.548;3.6699,-.4889,-1.3116;-3.4398,-.6928,1.1261;-3.1743,.1572,1.5399;1.4257,1.2604,-2.3352;1.8732,2.0904,-2.1351;-2.4818,1.698,2.0872;-2.3397,2.1405,1.2429; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.1547547012 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 2.084e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8045,-.2951,.6556;2.0592,.26,.8621;.9218,-1.5859,.1452;.0746,-.3174,1.8429;.0716,.5898,-.3163;.6235,.8822,-1.1405;-.8413,.2207,-.6547;2.1425,.5796,-2.3495;-2.8901,-1.3498,1.5665;-1.6012,1.3986,2.3378;-2.1239,-.2881,-1.141;-2.6626,-.4833,-.3272;3.3126,-.6651,-2.189;2.7738,-1.4539,-2.0623;-1.9552,-1.1455,-1.548;3.6699,-.4889,-1.3116;-3.4398,-.6928,1.1261;-3.1743,.1572,1.5399;1.4257,1.2604,-2.3352;1.8732,2.0904,-2.1351;-2.4818,1.698,2.0872;-2.3397,2.1405,1.2429; 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 1594 GEPOL Volume 1059.1380 GEPOL Surface-area 811.8984 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72359397 661.15475470 -1442.87834867 -2400.92126227 958.04291360 -0.06718976 -1558.64461594 776.92102197 2.00618154 46.000039602032 46.000039602032 92.000079204064 -49.230760585883 -4.183099129190 -53.413859715073 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6274 -681.5963 -681.5451 -531.1290 -530.6670 -530.5900 -530.5533 -530.5477 -530.2680 -192.2108 -35.6391 -34.3484 -34.2833 -31.4510 -30.7756 -30.6387 -30.4446 -30.2269 -29.9501 -17.6323 -17.3039 -16.3159 -16.3084 -16.1911 -16.1451 -15.9429 -15.9337 -15.2578 -14.9853 -13.5198 -13.0972 -12.9688 -12.7718 -12.7195 -12.5131 -12.4667 -12.2301 -12.0469 -11.8829 -11.4877 -11.2684 -10.5700 -10.4245 -10.3413 -10.3184 -10.0975 2.9936 3.3879 4.4430 4.7751 5.1254 5.8948 6.0444 6.9116 7.2306 7.7442 8.1083 8.4015 8.7057 9.2372 10.1562 10.6187 11.4293 13.1414 13.7648 14.9598 21.7898 22.2241 22.5437 23.3022 23.5948 23.9184 24.5032 24.8453 25.3192 25.5857 25.8588 26.5716 26.9787 27.3366 27.8678 28.2077 28.2709 28.8238 29.3766 29.8356 30.1859 30.6927 30.9091 31.3093 31.7908 31.8960 32.1694 32.3145 32.7335 32.7914 33.0171 33.3420 33.8416 33.9974 34.3638 35.0666 35.3060 35.9722 36.2048 36.4904 36.7462 37.3697 37.6524 38.0629 39.0432 40.7071 41.9040 45.1378 45.9393 46.1420 46.9563 47.4518 47.5971 47.8227 47.9082 48.0130 48.1166 48.1668 48.2770 48.4189 48.4724 48.5417 48.6329 48.7328 48.8957 49.0048 49.1713 49.2289 49.8699 51.4160 51.7735 52.4403 52.8042 53.5139 54.0016 55.4615 56.9321 60.3368 64.9391 64.9604 66.7013 67.5077 67.9991 68.5780 69.3588 69.4996 70.1487 72.4508 72.4908 74.0294 74.5015 75.1636 76.6293 80.3181 82.4206 87.9331 88.8274 89.0196 270.1608 687.2095 687.7365 691.5887 694.0952 695.8303 698.7881 890.5764 891.3747 899.2586 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.695810 -0.396775 -0.400370 -0.399478 -0.820944 0.524427 0.527213 0.477327 0.464032 0.467895 -0.905881 0.475285 -0.865119 0.474697 0.474673 0.474339 -0.904178 0.464076 -0.899963 0.475208 -0.872308 0.470035 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3042 9.3968 9.4004 9.3995 8.8209 0.4756 0.4728 0.5227 0.5360 0.5321 8.9059 0.5247 8.8651 0.5253 0.5253 0.5257 8.9042 0.5359 8.9000 0.5248 8.8723 0.5300 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6958 -0.3968 -0.4004 -0.3995 -0.8209 0.5244 0.5272 0.4773 0.4640 0.4679 -0.9059 0.4753 -0.8651 0.4747 0.4747 0.4743 -0.9042 0.4641 -0.9000 0.4752 -0.8723 0.4700 3.6826 1.0013 1.0009 0.9997 1.8119 0.7466 0.7422 0.7962 0.7704 0.7760 1.6654 0.8013 1.6969 0.7616 0.7604 0.7631 1.6506 0.8079 1.6744 0.7594 1.6799 0.7646 3.6826 1.0013 1.0009 0.9997 1.8119 0.7466 0.7422 0.7962 0.7704 0.7760 1.6654 0.8013 1.6969 0.7616 0.7604 0.7631 1.6506 0.8079 1.6744 0.7594 1.6799 0.7646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.9581 0.9399 0.7501 0.5074 0.4957 0.2343 0.2408 0.1565 0.6385 0.7684 0.7503 0.6170 0.7586 0.1829 0.7563 0.7549 0.6651 0.1440 0.7590 0.7634 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007975146 -781.663286703167 -8.06697 8.62339 0.55642 4.22681 -4.02314 0.20367 -8.25557 6.99391 -1.26165 1.39386 3.54292 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8045,-.2951,.6556;2.0592,.26,.8621;.9218,-1.5859,.1452;.0746,-.3174,1.8429;.0716,.5898,-.3163;.6235,.8822,-1.1405;-.8413,.2207,-.6547;2.1425,.5796,-2.3495;-2.8901,-1.3498,1.5665;-1.6012,1.3986,2.3378;-2.1239,-.2881,-1.141;-2.6626,-.4833,-.3272;3.3126,-.6651,-2.189;2.7738,-1.4539,-2.0623;-1.9552,-1.1455,-1.548;3.6699,-.4889,-1.3116;-3.4398,-.6928,1.1261;-3.1743,.1572,1.5399;1.4257,1.2604,-2.3352;1.8732,2.0904,-2.1351;-2.4818,1.698,2.0872;-2.3397,2.1405,1.2429; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.1547547012 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 2.084e-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 0.010 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8045,-.2951,.6556;2.0592,.26,.8621;.9218,-1.5859,.1452;.0746,-.3174,1.8429;.0716,.5898,-.3163;.6235,.8822,-1.1405;-.8413,.2207,-.6547;2.1425,.5796,-2.3495;-2.8901,-1.3498,1.5665;-1.6012,1.3986,2.3378;-2.1239,-.2881,-1.141;-2.6626,-.4833,-.3272;3.3126,-.6651,-2.189;2.7738,-1.4539,-2.0623;-1.9552,-1.1455,-1.548;3.6699,-.4889,-1.3116;-3.4398,-.6928,1.1261;-3.1743,.1572,1.5399;1.4257,1.2604,-2.3352;1.8732,2.0904,-2.1351;-2.4818,1.698,2.0872;-2.3397,2.1405,1.2429; 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 1594 GEPOL Volume 1059.1380 GEPOL Surface-area 811.8984 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72358528 661.15475470 -1442.87833998 -2400.92120623 958.04286625 -0.06720102 -1558.64407310 776.92048782 2.00618223 46.000039616330 46.000039616330 92.000079232659 -49.230808639168 -4.183103364284 -53.413912003452 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6210 -681.5967 -681.5442 -531.1364 -530.6674 -530.5933 -530.5486 -530.5364 -530.2726 -192.2065 -35.6376 -34.3469 -34.2820 -31.4522 -30.7757 -30.6372 -30.4425 -30.2274 -29.9505 -17.6320 -17.3048 -16.3157 -16.3086 -16.1914 -16.1422 -15.9419 -15.9343 -15.2567 -14.9842 -13.5197 -13.0969 -12.9683 -12.7701 -12.7183 -12.5120 -12.4667 -12.2297 -12.0462 -11.8819 -11.4866 -11.2690 -10.5705 -10.4245 -10.3383 -10.3185 -10.0981 2.9940 3.3879 4.4434 4.7751 5.1255 5.8952 6.0452 6.9120 7.2309 7.7447 8.1085 8.4017 8.7058 9.2376 10.1560 10.6189 11.4305 13.1430 13.7663 14.9616 21.7902 22.2240 22.5435 23.3028 23.5950 23.9188 24.5030 24.8452 25.3192 25.5859 25.8603 26.5712 26.9796 27.3367 27.8680 28.2088 28.2711 28.8238 29.3765 29.8367 30.1870 30.6932 30.9095 31.3094 31.7929 31.8959 32.1695 32.3149 32.7339 32.7919 33.0178 33.3423 33.8415 33.9976 34.3640 35.0669 35.3065 35.9724 36.2052 36.4908 36.7466 37.3705 37.6529 38.0635 39.0439 40.7072 41.9040 45.1386 45.9403 46.1428 46.9566 47.4524 47.5973 47.8241 47.9083 48.0127 48.1163 48.1674 48.2769 48.4216 48.4728 48.5412 48.6324 48.7330 48.8955 49.0058 49.1741 49.2283 49.8698 51.4166 51.7735 52.4404 52.8041 53.5143 54.0019 55.4623 56.9324 60.3376 64.9403 64.9621 66.7028 67.5092 67.9989 68.5775 69.3592 69.5014 70.1501 72.4535 72.4908 74.0292 74.5009 75.1638 76.6288 80.3177 82.4211 87.9346 88.8292 89.0216 270.1644 687.2121 687.7377 691.5917 694.0932 695.8303 698.7839 890.5770 891.3784 899.2605 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.695696 -0.396794 -0.400293 -0.399375 -0.821059 0.524435 0.527238 0.477309 0.464043 0.467847 -0.905846 0.475318 -0.865120 0.474690 0.474674 0.474353 -0.904231 0.464081 -0.899950 0.475214 -0.872242 0.470011 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3043 9.3968 9.4003 9.3994 8.8211 0.4756 0.4728 0.5227 0.5360 0.5322 8.9058 0.5247 8.8651 0.5253 0.5253 0.5256 8.9042 0.5359 8.8999 0.5248 8.8722 0.5300 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6957 -0.3968 -0.4003 -0.3994 -0.8211 0.5244 0.5272 0.4773 0.4640 0.4678 -0.9058 0.4753 -0.8651 0.4747 0.4747 0.4744 -0.9042 0.4641 -0.8999 0.4752 -0.8722 0.4700 3.6827 1.0012 1.0010 0.9999 1.8118 0.7466 0.7422 0.7962 0.7704 0.7760 1.6654 0.8013 1.6970 0.7616 0.7604 0.7631 1.6506 0.8079 1.6744 0.7594 1.6799 0.7647 3.6827 1.0012 1.0010 0.9999 1.8118 0.7466 0.7422 0.7962 0.7704 0.7760 1.6654 0.8013 1.6970 0.7616 0.7604 0.7631 1.6506 0.8079 1.6744 0.7594 1.6799 0.7647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.9582 0.9400 0.7501 0.5074 0.4956 0.2343 0.2409 0.1565 0.6385 0.7684 0.7504 0.6170 0.7586 0.1829 0.7564 0.7549 0.6650 0.1440 0.7590 0.7634 0 1 0 2 0 3 0 4 4 5 4 6 5 18 6 10 7 12 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 16 17 17 20 18 19 20 21 -0.007975146 -781.663278011664 -8.06697 8.62309 0.55612 4.22681 -4.02327 0.20353 -8.25557 6.99354 -1.26203 1.39407 3.54343