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:1.6457,.5226,.0691;2.069,-.346,1.0619;.7648,1.475,.5908;2.7294,1.1688,-.519;.9624,-.2882,-.9879;.4739,-1.1442,-.6759;.3363,.2349,-1.6437;-2.6658,.5219,-.4021;-1.9043,-.0943,1.6169;-1.5814,-2.3047,2.7698;-.5754,.9136,-2.5216;-1.4727,.7652,-2.1132;-.2653,-2.3701,-.2765;.3757,-3.0846,-.1768;-.4076,1.861,-2.4611;-.592,-2.1937,.6344;-2.1683,.7641,1.2387;-1.3283,1.2233,1.1107;-2.8931,.4239,-1.3558;-3.4746,1.1672,-1.5515;-1.1155,-1.6646,2.2154;-.3177,-1.4255,2.7075; 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 675.8444821721 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 2.007e-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:1.6457,.5226,.0691;2.069,-.346,1.0619;.7648,1.475,.5908;2.7294,1.1688,-.519;.9624,-.2882,-.9879;.4739,-1.1442,-.6759;.3363,.2349,-1.6437;-2.6658,.5219,-.4021;-1.9043,-.0943,1.6169;-1.5814,-2.3047,2.7698;-.5754,.9136,-2.5216;-1.4727,.7652,-2.1132;-.2653,-2.3701,-.2765;.3757,-3.0846,-.1768;-.4076,1.861,-2.4611;-.592,-2.1937,.6344;-2.1683,.7641,1.2387;-1.3283,1.2233,1.1107;-2.8931,.4239,-1.3558;-3.4746,1.1672,-1.5515;-1.1155,-1.6646,2.2154;-.3177,-1.4255,2.7075; 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 1569 GEPOL Volume 1048.9352 GEPOL Surface-area 786.0259 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73061521 675.84448217 -1457.57509738 -2431.11947445 973.54437706 -0.07681567 -1558.63769083 776.90707562 2.00620864 46.000002942491 46.000002942491 92.000005884983 -49.232397326810 -4.187119079560 -53.419516406371 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 -681.6810 -681.5987 -681.4781 -531.0332 -530.9632 -530.6615 -530.5477 -530.2204 -530.1889 -192.1901 -35.6442 -34.3776 -34.2589 -31.4170 -30.9041 -30.6130 -30.3181 -30.1786 -29.8197 -17.6730 -17.2974 -16.5618 -16.3689 -16.3378 -16.1111 -15.9819 -15.8038 -15.2627 -14.9924 -13.5136 -13.2371 -13.0636 -12.9012 -12.7565 -12.3686 -12.3298 -12.1340 -11.9171 -11.7768 -11.4750 -11.2330 -10.6620 -10.5379 -10.3465 -10.1191 -10.0522 2.8236 3.7750 4.5940 5.0131 5.2424 5.8759 6.6417 6.9831 7.6000 7.7440 8.0545 8.4072 8.9601 9.6008 10.0999 10.5982 11.6060 13.1074 13.7119 14.9184 21.5837 22.3643 23.0519 23.5145 23.6559 23.9712 24.7420 25.0953 25.5252 25.7100 25.9701 26.2276 26.9862 27.4264 27.5189 28.4816 28.8127 29.2574 29.8239 30.1829 30.2384 31.0468 31.1372 31.3610 31.7922 32.0549 32.2432 32.4965 32.6916 32.9549 33.1566 33.3209 33.9667 34.3428 34.6665 34.6863 35.1678 35.2927 35.9103 36.4374 36.7276 37.2987 37.5240 38.5664 39.9301 41.3345 42.0916 45.1902 45.7632 45.9081 47.0861 47.6092 47.8109 47.9315 47.9888 48.0267 48.1092 48.1909 48.2733 48.5260 48.6126 48.7661 48.8406 48.9578 49.2041 49.3449 49.5585 49.8827 51.3065 51.9584 52.2288 52.5207 53.0504 53.5275 54.5944 54.7635 56.3477 60.4792 64.7526 66.3122 67.0686 67.5885 68.2010 69.0504 69.5178 69.8262 70.3763 72.4065 73.8259 74.0205 74.6072 75.5707 77.2437 80.8366 82.3987 87.9932 88.8477 88.9076 270.3529 686.6381 690.4242 692.1045 694.6010 696.1713 698.8595 890.4140 890.9337 899.0209 -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 0.703128 -0.396701 -0.403647 -0.396822 -0.820690 0.526007 0.529233 0.464990 0.464841 0.487856 -0.907901 0.477551 -0.897163 0.477002 0.476090 0.481990 -0.912670 0.457949 -0.911741 0.463404 -0.848144 0.485440 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 4.2969 9.3967 9.4036 9.3968 8.8207 0.4740 0.4708 0.5350 0.5352 0.5121 8.9079 0.5224 8.8972 0.5230 0.5239 0.5180 8.9127 0.5421 8.9117 0.5366 8.8481 0.5146 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 0.7031 -0.3967 -0.4036 -0.3968 -0.8207 0.5260 0.5292 0.4650 0.4648 0.4879 -0.9079 0.4776 -0.8972 0.4770 0.4761 0.4820 -0.9127 0.4579 -0.9117 0.4634 -0.8481 0.4854 3.6668 1.0012 1.0022 1.0001 1.8087 0.7447 0.7386 0.8104 0.8019 0.7473 1.6625 0.8000 1.6789 0.7580 0.7595 0.7887 1.6366 0.7936 1.6389 0.7696 1.7574 0.7497 3.6668 1.0012 1.0022 1.0001 1.8087 0.7447 0.7386 0.8104 0.8019 0.7473 1.6625 0.8000 1.6789 0.7580 0.7595 0.7887 1.6366 0.7936 1.6389 0.7696 1.7574 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9618 0.9158 0.9707 0.7620 0.5069 0.4849 0.2312 0.2485 0.1589 0.6509 0.6942 0.1090 0.7454 0.6107 0.7569 0.1863 0.7574 0.6503 0.1349 0.7434 0.7705 0.7445 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008303250 -781.665609803246 -18.88948 16.46309 -2.42639 -7.16496 5.45587 -1.70909 -1.08348 2.71407 1.63058 3.38632 8.60734 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:1.6485,.5226,.065;2.0827,-.348,1.0522;.7674,1.471,.5976;2.7222,1.1773,-.5279;.9638,-.2892,-.9911;.4736,-1.1418,-.6746;.3351,.2356,-1.6434;-2.6648,.5272,-.4011;-1.9093,-.0959,1.6167;-1.588,-2.3007,2.7618;-.5752,.913,-2.5258;-1.4731,.7634,-2.1185;-.261,-2.3709,-.2698;.3809,-3.0829,-.1684;-.4083,1.8596,-2.4531;-.595,-2.1967,.6384;-2.1695,.7638,1.2402;-1.3293,1.2183,1.112;-2.8895,.4275,-1.3554;-3.4734,1.1675,-1.5501;-1.1171,-1.6634,2.213;-.3254,-1.4316,2.7126; 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 675.7616701994 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 2.006e-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:1.6485,.5226,.065;2.0827,-.348,1.0522;.7674,1.471,.5976;2.7222,1.1773,-.5279;.9638,-.2892,-.9911;.4736,-1.1418,-.6746;.3351,.2356,-1.6434;-2.6648,.5272,-.4011;-1.9093,-.0959,1.6167;-1.588,-2.3007,2.7618;-.5752,.913,-2.5258;-1.4731,.7634,-2.1185;-.261,-2.3709,-.2698;.3809,-3.0829,-.1684;-.4083,1.8596,-2.4531;-.595,-2.1967,.6384;-2.1695,.7638,1.2402;-1.3293,1.2183,1.112;-2.8895,.4275,-1.3554;-3.4734,1.1675,-1.5501;-1.1171,-1.6634,2.213;-.3254,-1.4316,2.7126; 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 1570 GEPOL Volume 1048.3684 GEPOL Surface-area 785.4045 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73066814 675.76167020 -1457.49233834 -2430.93166376 973.43932542 -0.07689106 -1558.65475760 776.92408946 2.00618668 46.000003757179 46.000003757179 92.000007514358 -49.234782927428 -4.187333562584 -53.422116490012 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 -681.6789 -681.5982 -681.4816 -531.0461 -530.9523 -530.6407 -530.5498 -530.2066 -530.1832 -192.1925 -35.6427 -34.3700 -34.2656 -31.4223 -30.9385 -30.6188 -30.3255 -30.1886 -29.8289 -17.6693 -17.2990 -16.5763 -16.3772 -16.3379 -16.1164 -15.9833 -15.8115 -15.2589 -14.9931 -13.5150 -13.2517 -13.0720 -12.9003 -12.7614 -12.3723 -12.3301 -12.1374 -11.9182 -11.7793 -11.4748 -11.2424 -10.6683 -10.5363 -10.3475 -10.1180 -10.0535 2.8403 3.7830 4.6090 5.0219 5.2606 5.9047 6.6454 6.9875 7.6045 7.7344 8.0762 8.4163 8.9744 9.6036 10.1006 10.5941 11.5941 13.1019 13.7087 14.9137 21.5740 22.3647 23.0607 23.5204 23.6425 23.9613 24.7442 25.0997 25.5373 25.7314 25.9844 26.2457 26.9970 27.4611 27.5290 28.4888 28.8372 29.2636 29.8393 30.2096 30.2535 31.0656 31.1385 31.3665 31.7938 32.0637 32.2440 32.4937 32.6806 32.9554 33.1683 33.3292 33.9603 34.3371 34.6643 34.7009 35.1659 35.2912 35.8875 36.4232 36.7169 37.2790 37.5378 38.5904 39.9601 41.3301 42.0972 45.1560 45.7740 45.9195 47.1008 47.6048 47.7982 47.9199 47.9797 48.0148 48.1081 48.1847 48.2679 48.5057 48.5961 48.7620 48.8377 48.9636 49.2154 49.3376 49.5362 49.8789 51.2901 51.9620 52.2299 52.5036 53.0516 53.5110 54.5839 54.7788 56.3370 60.4704 64.8457 66.3260 67.0617 67.6311 68.2369 69.0773 69.5499 69.8193 70.3672 72.5329 73.8967 74.0910 74.6284 75.6065 77.2227 80.7722 82.3800 87.9701 88.8206 88.9494 270.3375 686.6712 690.4481 692.1180 694.6158 696.1820 698.8628 890.4051 890.9472 899.0063 -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 0.703228 -0.397228 -0.404711 -0.395297 -0.820505 0.526080 0.529045 0.464946 0.465007 0.487586 -0.907739 0.477650 -0.897667 0.476744 0.475894 0.482232 -0.912597 0.457806 -0.911691 0.463346 -0.847490 0.485359 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 4.2968 9.3972 9.4047 9.3953 8.8205 0.4739 0.4710 0.5351 0.5350 0.5124 8.9077 0.5223 8.8977 0.5233 0.5241 0.5178 8.9126 0.5422 8.9117 0.5367 8.8475 0.5146 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 0.7032 -0.3972 -0.4047 -0.3953 -0.8205 0.5261 0.5290 0.4649 0.4650 0.4876 -0.9077 0.4777 -0.8977 0.4767 0.4759 0.4822 -0.9126 0.4578 -0.9117 0.4633 -0.8475 0.4854 3.6667 1.0005 1.0008 1.0020 1.8092 0.7447 0.7389 0.8104 0.8018 0.7474 1.6632 0.7998 1.6781 0.7582 0.7596 0.7884 1.6368 0.7937 1.6391 0.7695 1.7585 0.7496 3.6667 1.0005 1.0008 1.0020 1.8092 0.7447 0.7389 0.8104 0.8018 0.7474 1.6632 0.7998 1.6781 0.7582 0.7596 0.7884 1.6368 0.7937 1.6391 0.7695 1.7585 0.7496 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9614 0.9144 0.9728 0.7619 0.5075 0.4847 0.2306 0.2490 0.1591 0.6508 0.6942 0.1089 0.7458 0.6107 0.7571 0.1863 0.7575 0.6498 0.1353 0.7436 0.7705 0.7449 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008299629 -781.665691907201 -18.93034 16.47737 -2.45297 -7.17482 5.45720 -1.71763 -1.04140 2.69141 1.65001 3.41904 8.69050 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:1.6569,.5239,.0548;2.1073,-.3469,1.0362;.7739,1.4659,.6001;2.7161,1.1882,-.5487;.9672,-.2922,-.9963;.4741,-1.1388,-.6711;.3369,.2312,-1.649;-2.6631,.5293,-.4007;-1.9193,-.098,1.618;-1.6069,-2.2992,2.7481;-.5757,.9152,-2.5284;-1.4732,.7645,-2.1195;-.2541,-2.372,-.258;.3915,-3.0794,-.1554;-.4086,1.8605,-2.437;-.593,-2.1982,.6482;-2.1751,.7627,1.2417;-1.334,1.2134,1.116;-2.8863,.4316,-1.3558;-3.473,1.1695,-1.5464;-1.125,-1.6632,2.2098;-.3412,-1.4424,2.7237; 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 675.3207709395 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 2.019e-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:1.6569,.5239,.0548;2.1073,-.3469,1.0362;.7739,1.4659,.6001;2.7161,1.1882,-.5487;.9672,-.2922,-.9963;.4741,-1.1388,-.6711;.3369,.2312,-1.649;-2.6631,.5293,-.4007;-1.9193,-.098,1.618;-1.6069,-2.2992,2.7481;-.5757,.9152,-2.5284;-1.4732,.7645,-2.1195;-.2541,-2.372,-.258;.3915,-3.0794,-.1554;-.4086,1.8605,-2.437;-.593,-2.1982,.6482;-2.1751,.7627,1.2417;-1.334,1.2134,1.116;-2.8863,.4316,-1.3558;-3.473,1.1695,-1.5464;-1.125,-1.6632,2.2098;-.3412,-1.4424,2.7237; 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 1573 GEPOL Volume 1048.0789 GEPOL Surface-area 784.8942 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73059617 675.32077094 -1457.05136710 -2430.04363112 972.99226402 -0.07710379 -1558.66478557 776.93418940 2.00617350 46.000008998164 46.000008998164 92.000017996327 -49.235987283514 -4.187415331253 -53.423402614768 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 -681.6693 -681.5977 -681.4957 -531.0584 -530.9615 -530.6216 -530.5501 -530.2058 -530.1840 -192.2002 -35.6382 -34.3587 -34.2761 -31.4232 -30.9676 -30.6195 -30.3275 -30.1953 -29.8347 -17.6654 -17.2957 -16.5830 -16.3892 -16.3177 -16.1162 -15.9814 -15.8182 -15.2554 -14.9923 -13.5136 -13.2647 -13.0810 -12.8992 -12.7661 -12.3793 -12.3320 -12.1427 -11.9201 -11.7824 -11.4772 -11.2477 -10.6764 -10.5329 -10.3424 -10.1183 -10.0571 2.8501 3.7847 4.6187 5.0246 5.2650 5.9234 6.6383 6.9821 7.6006 7.7192 8.0935 8.4235 8.9935 9.6059 10.1063 10.5770 11.5735 13.0786 13.6994 14.8976 21.5672 22.3606 23.0628 23.5203 23.6134 23.9459 24.7438 25.0956 25.5399 25.7380 25.9930 26.2620 27.0137 27.4809 27.5362 28.4916 28.8626 29.2762 29.8583 30.2237 30.2860 31.0914 31.1263 31.3629 31.7938 32.0761 32.2413 32.4917 32.6702 32.9450 33.1797 33.3379 33.9513 34.3158 34.6598 34.7168 35.1598 35.2803 35.8588 36.3880 36.6934 37.2449 37.5375 38.6046 39.9834 41.3402 42.0911 45.1411 45.7666 45.9158 47.0995 47.6006 47.7754 47.9155 47.9677 48.0105 48.1075 48.1823 48.2623 48.4760 48.5860 48.7581 48.8211 48.9546 49.2141 49.3307 49.4942 49.8572 51.2678 51.9488 52.2289 52.4815 53.0464 53.4925 54.5494 54.7937 56.3258 60.4277 64.8974 66.3382 67.0574 67.6410 68.2616 69.1015 69.5433 69.7991 70.3256 72.5829 73.9428 74.2000 74.6650 75.6244 77.1938 80.6736 82.3383 87.9420 88.7777 88.9671 270.3026 686.6775 690.4502 692.1470 694.6347 696.2026 698.8323 890.3862 890.9496 898.9875 -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 0.704012 -0.398010 -0.406163 -0.393464 -0.820445 0.526089 0.528641 0.465014 0.465345 0.487646 -0.907710 0.477634 -0.898602 0.476378 0.475548 0.482565 -0.912345 0.457589 -0.911681 0.463365 -0.847115 0.485711 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 4.2960 9.3980 9.4062 9.3935 8.8204 0.4739 0.4714 0.5350 0.5347 0.5124 8.9077 0.5224 8.8986 0.5236 0.5245 0.5174 8.9123 0.5424 8.9117 0.5366 8.8471 0.5143 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 0.7040 -0.3980 -0.4062 -0.3935 -0.8204 0.5261 0.5286 0.4650 0.4653 0.4876 -0.9077 0.4776 -0.8986 0.4764 0.4755 0.4826 -0.9123 0.4576 -0.9117 0.4634 -0.8471 0.4857 3.6657 0.9995 0.9987 1.0045 1.8098 0.7447 0.7394 0.8103 0.8015 0.7472 1.6636 0.7997 1.6766 0.7586 0.7598 0.7881 1.6371 0.7937 1.6392 0.7695 1.7597 0.7491 3.6657 0.9995 0.9987 1.0045 1.8098 0.7447 0.7394 0.8103 0.8015 0.7472 1.6636 0.7997 1.6766 0.7586 0.7598 0.7881 1.6371 0.7937 1.6392 0.7695 1.7597 0.7491 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9608 0.9133 0.9751 0.7608 0.5084 0.4854 0.2299 0.2490 0.1594 0.6504 0.6939 0.1090 0.7459 0.6105 0.7575 0.1866 0.7578 0.6487 0.1362 0.7444 0.7706 0.7450 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008287082 -781.665693424829 -19.01374 16.53048 -2.48325 -7.19791 5.46723 -1.73068 -0.93105 2.63033 1.69928 3.47122 8.82313 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:1.6675,.5259,.0422;2.1319,-.342,1.0204;.7818,1.4619,.596;2.7148,1.1961,-.5727;.9719,-.2953,-1.0022;.4778,-1.1377,-.6699;.3397,.2273,-1.6534;-2.6636,.5308,-.3988;-1.9281,-.1002,1.6195;-1.6317,-2.3019,2.7332;-.5761,.9187,-2.5279;-1.4736,.7646,-2.1187;-.2464,-2.3725,-.2469;.4039,-3.0749,-.1404;-.4097,1.8628,-2.42;-.5899,-2.1967,.6575;-2.1815,.7616,1.244;-1.3392,1.2107,1.1206;-2.8846,.4346,-1.3547;-3.4735,1.1713,-1.5436;-1.1358,-1.6655,2.2076;-.3602,-1.4543,2.7384; 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 674.7411339788 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 2.029e-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 0.008 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:1.6675,.5259,.0422;2.1319,-.342,1.0204;.7818,1.4619,.596;2.7148,1.1961,-.5727;.9719,-.2953,-1.0022;.4778,-1.1377,-.6699;.3397,.2273,-1.6534;-2.6636,.5308,-.3988;-1.9281,-.1002,1.6195;-1.6317,-2.3019,2.7332;-.5761,.9187,-2.5279;-1.4736,.7646,-2.1187;-.2464,-2.3725,-.2469;.4039,-3.0749,-.1404;-.4097,1.8628,-2.42;-.5899,-2.1967,.6575;-2.1815,.7616,1.244;-1.3392,1.2107,1.1206;-2.8846,.4346,-1.3547;-3.4735,1.1713,-1.5436;-1.1358,-1.6655,2.2076;-.3602,-1.4543,2.7384; 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 1570 GEPOL Volume 1048.0787 GEPOL Surface-area 784.7422 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73050351 674.74113398 -1456.47163748 -2428.89535502 972.42371754 -0.07734687 -1558.66347971 776.93297621 2.00617496 46.000019031783 46.000019031783 92.000038063566 -49.235652464099 -4.187364241876 -53.423016705974 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 -681.6589 -681.5958 -681.5087 -531.0646 -530.9827 -530.6103 -530.5468 -530.2128 -530.1867 -192.2044 -35.6352 -34.3520 -34.2828 -31.4223 -30.9767 -30.6144 -30.3224 -30.1955 -29.8339 -17.6617 -17.2952 -16.5777 -16.3938 -16.2976 -16.1109 -15.9784 -15.8203 -15.2548 -14.9908 -13.5122 -13.2694 -13.0858 -12.8992 -12.7684 -12.3831 -12.3318 -12.1462 -11.9208 -11.7836 -11.4797 -11.2481 -10.6819 -10.5276 -10.3370 -10.1184 -10.0586 2.8497 3.7805 4.6193 5.0228 5.2541 5.9277 6.6255 6.9731 7.5875 7.7099 8.0948 8.4243 9.0105 9.6080 10.1143 10.5681 11.5555 13.0619 13.6862 14.8877 21.5617 22.3591 23.0653 23.5171 23.5897 23.9280 24.7427 25.0846 25.5347 25.7307 25.9910 26.2666 27.0196 27.4806 27.5371 28.4870 28.8741 29.2848 29.8686 30.2161 30.3148 31.1026 31.1170 31.3516 31.7903 32.0815 32.2394 32.4894 32.6656 32.9222 33.1875 33.3446 33.9373 34.2902 34.6624 34.7285 35.1574 35.2657 35.8479 36.3489 36.6702 37.2243 37.5249 38.6146 39.9830 41.3463 42.0726 45.1549 45.7590 45.8990 47.0862 47.6006 47.7623 47.9177 47.9612 48.0122 48.1060 48.1872 48.2617 48.4624 48.5834 48.7572 48.8068 48.9437 49.2027 49.3211 49.4686 49.8381 51.2550 51.9178 52.2245 52.4680 53.0449 53.4833 54.5158 54.8052 56.3244 60.3858 64.8866 66.3548 67.0586 67.6193 68.2623 69.1034 69.5279 69.7809 70.2994 72.5405 73.9412 74.2898 74.6902 75.6413 77.1770 80.6026 82.3064 87.9323 88.7599 88.9550 270.2803 686.6586 690.4449 692.1693 694.6498 696.2135 698.8052 890.3790 890.9429 898.9828 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 0.704415 -0.398307 -0.406958 -0.392470 -0.820432 0.526034 0.528352 0.465100 0.465675 0.487930 -0.907791 0.477587 -0.899487 0.476070 0.475215 0.482842 -0.911992 0.457382 -0.911750 0.463386 -0.847007 0.486206 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 4.2956 9.3983 9.4070 9.3925 8.8204 0.4740 0.4716 0.5349 0.5343 0.5121 8.9078 0.5224 8.8995 0.5239 0.5248 0.5172 8.9120 0.5426 8.9117 0.5366 8.8470 0.5138 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 0.7044 -0.3983 -0.4070 -0.3925 -0.8204 0.5260 0.5284 0.4651 0.4657 0.4879 -0.9078 0.4776 -0.8995 0.4761 0.4752 0.4828 -0.9120 0.4574 -0.9117 0.4634 -0.8470 0.4862 3.6652 0.9992 0.9973 1.0059 1.8100 0.7449 0.7399 0.8102 0.8012 0.7469 1.6637 0.7996 1.6753 0.7589 0.7601 0.7879 1.6376 0.7934 1.6391 0.7695 1.7605 0.7484 3.6652 0.9992 0.9973 1.0059 1.8100 0.7449 0.7399 0.8102 0.8012 0.7469 1.6637 0.7996 1.6753 0.7589 0.7601 0.7879 1.6376 0.7934 1.6391 0.7695 1.7605 0.7484 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9609 0.9132 0.9763 0.7595 0.5091 0.4862 0.2293 0.2486 0.1598 0.6500 0.6935 0.1091 0.7456 0.6103 0.7577 0.1868 0.7580 0.6475 0.1371 0.7454 0.7706 0.7450 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008270136 -781.665666504811 -19.11379 16.59665 -2.51714 -7.22519 5.48181 -1.74338 -0.79822 2.55082 1.75260 3.52803 8.96753 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:1.6775,.5286,.0275;2.1517,-.3325,1.0066;.7892,1.4608,.5828;2.717,1.2002,-.598;.9777,-.2998,-1.0094;.4836,-1.1387,-.6703;.3438,.222,-1.6587;-2.6655,.5312,-.3956;-1.9343,-.1018,1.6217;-1.6609,-2.3081,2.7157;-.5771,.9237,-2.5236;-1.4738,.7668,-2.1127;-.2368,-2.3736,-.2369;.4192,-3.0699,-.1227;-.4098,1.866,-2.4029;-.5846,-2.1927,.6656;-2.1867,.761,1.2469;-1.3434,1.2101,1.1256;-2.8852,.4363,-1.3521;-3.4746,1.1732,-1.5407;-1.1486,-1.67,2.2059;-.3828,-1.4672,2.756; 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 674.2041016661 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 2.040e-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 0.018 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.6775,.5286,.0275;2.1517,-.3325,1.0066;.7892,1.4608,.5828;2.717,1.2002,-.598;.9777,-.2998,-1.0094;.4836,-1.1387,-.6703;.3438,.222,-1.6587;-2.6655,.5312,-.3956;-1.9343,-.1018,1.6217;-1.6609,-2.3081,2.7157;-.5771,.9237,-2.5236;-1.4738,.7668,-2.1127;-.2368,-2.3736,-.2369;.4192,-3.0699,-.1227;-.4098,1.866,-2.4029;-.5846,-2.1927,.6656;-2.1867,.761,1.2469;-1.3434,1.2101,1.1256;-2.8852,.4363,-1.3521;-3.4746,1.1732,-1.5407;-1.1486,-1.67,2.2059;-.3828,-1.4672,2.756; 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 1572 GEPOL Volume 1048.0663 GEPOL Surface-area 784.6488 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73043426 674.20410167 -1455.93453593 -2427.83509887 971.90056294 -0.07759298 -1558.65865595 776.92822168 2.00618102 46.000034047768 46.000034047768 92.000068095537 -49.234925717986 -4.187301130580 -53.422226848566 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 -681.6511 -681.5943 -681.5161 -531.0674 -531.0010 -530.6042 -530.5383 -530.2203 -530.1890 -192.2030 -35.6366 -34.3510 -34.2874 -31.4221 -30.9742 -30.6078 -30.3147 -30.1924 -29.8299 -17.6582 -17.2980 -16.5678 -16.3939 -16.2838 -16.1038 -15.9762 -15.8212 -15.2576 -14.9911 -13.5127 -13.2679 -13.0865 -12.9013 -12.7695 -12.3861 -12.3302 -12.1468 -11.9207 -11.7833 -11.4813 -11.2475 -10.6844 -10.5220 -10.3308 -10.1185 -10.0587 2.8457 3.7761 4.6147 5.0205 5.2371 5.9292 6.6137 6.9641 7.5719 7.7081 8.0869 8.4245 9.0267 9.6113 10.1294 10.5623 11.5423 13.0568 13.6743 14.8920 21.5620 22.3588 23.0677 23.5093 23.5726 23.9181 24.7397 25.0711 25.5244 25.7202 25.9858 26.2647 27.0246 27.4769 27.5294 28.4824 28.8736 29.2905 29.8715 30.1996 30.3333 31.0793 31.1427 31.3460 31.7878 32.0783 32.2380 32.4851 32.6664 32.8927 33.1932 33.3478 33.9270 34.2698 34.6727 34.7373 35.1597 35.2520 35.8444 36.3129 36.6560 37.2203 37.5128 38.6112 39.9696 41.3500 42.0451 45.1836 45.7654 45.8869 47.0690 47.6039 47.7578 47.9208 47.9577 48.0180 48.1049 48.1936 48.2633 48.4662 48.5852 48.7582 48.7954 48.9402 49.1960 49.3193 49.4595 49.8187 51.2531 51.8824 52.2126 52.4682 53.0466 53.4869 54.4861 54.8191 56.3337 60.3550 64.8527 66.3883 67.0715 67.5890 68.2582 69.1030 69.5098 69.7751 70.2921 72.4626 73.9202 74.3647 74.7171 75.6450 77.1680 80.5526 82.2928 87.9447 88.7726 88.9366 270.2795 686.6324 690.4349 692.1951 694.6661 696.2255 698.7785 890.3946 890.9363 898.9944 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 0.703873 -0.397952 -0.406850 -0.392196 -0.820441 0.526014 0.528176 0.465198 0.465915 0.488254 -0.907999 0.477419 -0.900174 0.475817 0.474909 0.483066 -0.911573 0.457205 -0.911818 0.463402 -0.846914 0.486669 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 4.2961 9.3980 9.4069 9.3922 8.8204 0.4740 0.4718 0.5348 0.5341 0.5117 8.9080 0.5226 8.9002 0.5242 0.5251 0.5169 8.9116 0.5428 8.9118 0.5366 8.8469 0.5133 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 0.7039 -0.3980 -0.4069 -0.3922 -0.8204 0.5260 0.5282 0.4652 0.4659 0.4883 -0.9080 0.4774 -0.9002 0.4758 0.4749 0.4831 -0.9116 0.4572 -0.9118 0.4634 -0.8469 0.4867 3.6661 0.9996 0.9970 1.0063 1.8103 0.7450 0.7402 0.8101 0.8010 0.7465 1.6633 0.7997 1.6743 0.7591 0.7604 0.7877 1.6380 0.7931 1.6391 0.7695 1.7612 0.7479 3.6661 0.9996 0.9970 1.0063 1.8103 0.7450 0.7402 0.8101 0.8010 0.7465 1.6633 0.7997 1.6743 0.7591 0.7604 0.7877 1.6380 0.7931 1.6391 0.7695 1.7612 0.7479 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9619 0.9145 0.9765 0.7582 0.5095 0.4875 0.2291 0.2478 0.1600 0.6497 0.6929 0.1094 0.7452 0.6103 0.7579 0.1870 0.7582 0.6464 0.1379 0.7466 0.7705 0.7448 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008252937 -781.665636049485 -19.20687 16.65850 -2.54837 -7.25764 5.50301 -1.75463 -0.64483 2.45508 1.81025 3.58468 9.11152 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:1.6846,.5323,.0132;2.1636,-.3196,.9966;.7936,1.4632,.5635;2.721,1.2021,-.6199;.9842,-.3047,-1.0171;.4918,-1.1422,-.6728;.3477,.2165,-1.6626;-2.6681,.5323,-.3906;-1.9359,-.1023,1.6239;-1.6891,-2.3167,2.6992;-.5784,.9286,-2.5173;-1.4743,.7682,-2.1058;-.226,-2.3753,-.2292;.4345,-3.0662,-.1042;-.4094,1.8692,-2.3881;-.5801,-2.1888,.6704;-2.1882,.7617,1.2508;-1.3443,1.2109,1.1296;-2.8872,.4373,-1.3473;-3.4752,1.1754,-1.5378;-1.1628,-1.6765,2.2049;-.4068,-1.4799,2.7714; 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 673.7950185026 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 2.048e-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:1.6846,.5323,.0132;2.1636,-.3196,.9966;.7936,1.4632,.5635;2.721,1.2021,-.6199;.9842,-.3047,-1.0171;.4918,-1.1422,-.6728;.3477,.2165,-1.6626;-2.6681,.5323,-.3906;-1.9359,-.1023,1.6239;-1.6891,-2.3167,2.6992;-.5784,.9286,-2.5173;-1.4743,.7682,-2.1058;-.226,-2.3753,-.2292;.4345,-3.0662,-.1042;-.4094,1.8692,-2.3881;-.5801,-2.1888,.6704;-2.1882,.7617,1.2508;-1.3443,1.2109,1.1296;-2.8872,.4373,-1.3473;-3.4752,1.1754,-1.5378;-1.1628,-1.6765,2.2049;-.4068,-1.4799,2.7714; 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 1571 GEPOL Volume 1048.0163 GEPOL Surface-area 784.6162 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73039966 673.79501850 -1455.52541816 -2427.02536110 971.49994295 -0.07777900 -1558.65495736 776.92455771 2.00618573 46.000049366877 46.000049366877 92.000098733754 -49.234446758083 -4.187261184940 -53.421707943023 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 -681.6495 -681.5938 -681.5166 -531.0698 -531.0075 -530.6043 -530.5289 -530.2249 -530.1887 -192.1986 -35.6416 -34.3543 -34.2906 -31.4234 -30.9697 -30.6019 -30.3094 -30.1885 -29.8247 -17.6548 -17.3038 -16.5638 -16.3907 -16.2797 -16.0989 -15.9762 -15.8219 -15.2624 -14.9931 -13.5162 -13.2637 -13.0831 -12.9050 -12.7701 -12.3870 -12.3283 -12.1448 -11.9200 -11.7822 -11.4823 -11.2491 -10.6853 -10.5180 -10.3273 -10.1179 -10.0567 2.8430 3.7736 4.6087 5.0195 5.2224 5.9359 6.6069 6.9572 7.5598 7.7128 8.0750 8.4232 9.0367 9.6143 10.1449 10.5584 11.5323 13.0646 13.6636 14.9061 21.5664 22.3638 23.0733 23.5047 23.5642 23.9148 24.7346 25.0583 25.5137 25.7139 25.9809 26.2627 27.0243 27.4799 27.5172 28.4799 28.8639 29.2921 29.8702 30.1784 30.3390 31.0616 31.1640 31.3459 31.7845 32.0660 32.2361 32.4774 32.6707 32.8643 33.2038 33.3480 33.9209 34.2574 34.6879 34.7462 35.1662 35.2412 35.8490 36.2919 36.6511 37.2284 37.5063 38.5998 39.9530 41.3435 42.0157 45.2100 45.7773 45.8811 47.0562 47.6096 47.7605 47.9210 47.9550 48.0242 48.1042 48.1970 48.2673 48.4805 48.5892 48.7601 48.7914 48.9459 49.1974 49.3217 49.4686 49.8037 51.2615 51.8510 52.1898 52.4818 53.0567 53.4994 54.4707 54.8307 56.3449 60.3376 64.8304 66.4248 67.0876 67.5722 68.2523 69.0935 69.4975 69.7779 70.3044 72.4078 73.8998 74.3952 74.7351 75.6485 77.1606 80.5177 82.2962 87.9696 88.8061 88.9197 270.2926 686.6129 690.4313 692.2089 694.6768 696.2254 698.7608 890.4230 890.9311 899.0130 -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 0.702761 -0.397111 -0.406041 -0.392601 -0.820468 0.526076 0.528139 0.465230 0.466033 0.488475 -0.908256 0.477235 -0.900452 0.475691 0.474723 0.483177 -0.911295 0.457107 -0.911919 0.463380 -0.846813 0.486929 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 4.2972 9.3971 9.4060 9.3926 8.8205 0.4739 0.4719 0.5348 0.5340 0.5115 8.9083 0.5228 8.9005 0.5243 0.5253 0.5168 8.9113 0.5429 8.9119 0.5366 8.8468 0.5131 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 0.7028 -0.3971 -0.4060 -0.3926 -0.8205 0.5261 0.5281 0.4652 0.4660 0.4885 -0.9083 0.4772 -0.9005 0.4757 0.4747 0.4832 -0.9113 0.4571 -0.9119 0.4634 -0.8468 0.4869 3.6676 1.0007 0.9978 1.0058 1.8105 0.7450 0.7403 0.8101 0.8008 0.7463 1.6627 0.8000 1.6740 0.7592 0.7606 0.7876 1.6383 0.7928 1.6390 0.7695 1.7616 0.7476 3.6676 1.0007 0.9978 1.0058 1.8105 0.7450 0.7403 0.8101 0.8008 0.7463 1.6627 0.8000 1.6740 0.7592 0.7606 0.7876 1.6383 0.7928 1.6390 0.7695 1.7616 0.7476 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9634 0.9163 0.9759 0.7571 0.5096 0.4889 0.2290 0.2466 0.1602 0.6495 0.6924 0.1097 0.7450 0.6104 0.7580 0.1870 0.7583 0.6459 0.1383 0.7474 0.7705 0.7448 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008238220 -781.665606067418 -19.27349 16.70035 -2.57313 -7.30099 5.53227 -1.76872 -0.49999 2.35762 1.85763 3.63320 9.23487 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:1.6873,.5369,.0019;2.1671,-.3051,.9921;.794,1.4691,.5426;2.7247,1.2033,-.6354;.9901,-.3092,-1.0239;.5002,-1.1468,-.675;.3501,.2112,-1.665;-2.6701,.5343,-.3847;-1.9338,-.1014,1.6261;-1.7121,-2.3251,2.6863;-.5803,.9312,-2.5114;-1.4747,.77,-2.0979;-.2147,-2.3778,-.2244;.4479,-3.0649,-.0883;-.4075,1.8702,-2.3788;-.5767,-2.1874,.6716;-2.1852,.7639,1.255;-1.3406,1.2119,1.1319;-2.8901,.4381,-1.341;-3.475,1.1782,-1.5342;-1.1775,-1.6835,2.2037;-.4279,-1.4916,2.7796; 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 673.5541866502 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 2.053e-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:1.6873,.5369,.0019;2.1671,-.3051,.9921;.794,1.4691,.5426;2.7247,1.2033,-.6354;.9901,-.3092,-1.0239;.5002,-1.1468,-.675;.3501,.2112,-1.665;-2.6701,.5343,-.3847;-1.9338,-.1014,1.6261;-1.7121,-2.3251,2.6863;-.5803,.9312,-2.5114;-1.4747,.77,-2.0979;-.2147,-2.3778,-.2244;.4479,-3.0649,-.0883;-.4075,1.8702,-2.3788;-.5767,-2.1874,.6716;-2.1852,.7639,1.255;-1.3406,1.2119,1.1319;-2.8901,.4381,-1.341;-3.475,1.1782,-1.5342;-1.1775,-1.6835,2.2037;-.4279,-1.4916,2.7796; 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 1569 GEPOL Volume 1047.9766 GEPOL Surface-area 784.5915 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73039738 673.55418665 -1455.28458403 -2426.53905842 971.25447439 -0.07792425 -1558.65554867 776.92515129 2.00618495 46.000060745473 46.000060745473 92.000121490945 -49.234594993066 -4.187261848114 -53.421856841180 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 -681.6546 -681.5954 -681.5118 -531.0745 -531.0016 -530.6085 -530.5223 -530.2240 -530.1864 -192.1963 -35.6472 -34.3606 -34.2902 -31.4266 -30.9708 -30.6002 -30.3103 -30.1865 -29.8214 -17.6512 -17.3093 -16.5726 -16.3874 -16.2834 -16.0986 -15.9773 -15.8238 -15.2661 -14.9956 -13.5220 -13.2608 -13.0771 -12.9090 -12.7703 -12.3877 -12.3282 -12.1409 -11.9196 -11.7812 -11.4828 -11.2544 -10.6861 -10.5181 -10.3274 -10.1169 -10.0543 2.8444 3.7750 4.6050 5.0203 5.2163 5.9507 6.6057 6.9527 7.5539 7.7208 8.0672 8.4233 9.0394 9.6163 10.1572 10.5538 11.5227 13.0765 13.6536 14.9185 21.5748 22.3718 23.0794 23.5034 23.5609 23.9217 24.7271 25.0511 25.5068 25.7174 25.9797 26.2647 27.0258 27.4902 27.5089 28.4828 28.8506 29.2924 29.8690 30.1626 30.3372 31.0590 31.1740 31.3495 31.7814 32.0513 32.2304 32.4707 32.6770 32.8455 33.2206 33.3462 33.9211 34.2531 34.6990 34.7582 35.1730 35.2342 35.8541 36.2883 36.6509 37.2382 37.5070 38.5823 39.9484 41.3284 41.9955 45.2160 45.7833 45.8800 47.0545 47.6132 47.7651 47.9179 47.9498 48.0283 48.1030 48.1957 48.2695 48.4943 48.5930 48.7612 48.7914 48.9548 49.2058 49.3298 49.4858 49.7953 51.2719 51.8339 52.1541 52.5050 53.0695 53.5131 54.4682 54.8390 56.3479 60.3270 64.8398 66.4490 67.0908 67.5816 68.2555 69.0850 69.4944 69.7857 70.3235 72.4083 73.8995 74.3860 74.7453 75.6407 77.1449 80.4845 82.3050 87.9866 88.8361 88.9093 270.2999 686.6089 690.4363 692.2124 694.6811 696.2208 698.7533 890.4458 890.9257 899.0233 -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 0.701915 -0.396224 -0.405119 -0.393423 -0.820556 0.526247 0.528163 0.465194 0.466050 0.488543 -0.908427 0.477040 -0.900264 0.475721 0.474670 0.483157 -0.911304 0.457073 -0.912006 0.463328 -0.846713 0.486936 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 4.2981 9.3962 9.4051 9.3934 8.8206 0.4738 0.4718 0.5348 0.5339 0.5115 8.9084 0.5230 8.9003 0.5243 0.5253 0.5168 8.9113 0.5429 8.9120 0.5367 8.8467 0.5131 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 0.7019 -0.3962 -0.4051 -0.3934 -0.8206 0.5262 0.5282 0.4652 0.4661 0.4885 -0.9084 0.4770 -0.9003 0.4757 0.4747 0.4832 -0.9113 0.4571 -0.9120 0.4633 -0.8467 0.4869 3.6688 1.0019 0.9990 1.0046 1.8108 0.7448 0.7403 0.8101 0.8009 0.7463 1.6622 0.8003 1.6743 0.7591 0.7607 0.7876 1.6382 0.7927 1.6388 0.7696 1.7617 0.7475 3.6688 1.0019 0.9990 1.0046 1.8108 0.7448 0.7403 0.8101 0.8009 0.7463 1.6622 0.8003 1.6743 0.7591 0.7607 0.7876 1.6382 0.7927 1.6388 0.7696 1.7617 0.7475 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9648 0.9176 0.9748 0.7564 0.5093 0.4901 0.2290 0.2456 0.1602 0.6495 0.6921 0.1101 0.7449 0.6108 0.7579 0.1869 0.7583 0.6461 0.1382 0.7476 0.7706 0.7449 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008228865 -781.665585971706 -19.30060 16.71556 -2.58504 -7.35520 5.56801 -1.78719 -0.38814 2.27607 1.88793 3.66616 9.31865 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:1.686,.542,-.0055;2.1634,-.2913,.9924;.7898,1.4768,.5246;2.7259,1.2054,-.6437;.9946,-.3126,-1.029;.5078,-1.1514,-.6765;.3507,.206,-1.6667;-2.6704,.5382,-.3779;-1.9289,-.0993,1.6282;-1.7319,-2.3302,2.673;-.5825,.9304,-2.5084;-1.4758,.7695,-2.0935;-.2033,-2.3812,-.2221;.4594,-3.0659,-.076;-.4059,1.8686,-2.3745;-.5746,-2.1891,.6695;-2.1777,.7679,1.2597;-1.3319,1.2122,1.1323;-2.8926,.44,-1.3334;-3.4744,1.1818,-1.5286;-1.1882,-1.6886,2.2009;-.4441,-1.5035,2.7858; 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 673.5061254361 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 2.057e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 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:1.686,.542,-.0055;2.1634,-.2913,.9924;.7898,1.4768,.5246;2.7259,1.2054,-.6437;.9946,-.3126,-1.029;.5078,-1.1514,-.6765;.3507,.206,-1.6667;-2.6704,.5382,-.3779;-1.9289,-.0993,1.6282;-1.7319,-2.3302,2.673;-.5825,.9304,-2.5084;-1.4758,.7695,-2.0935;-.2033,-2.3812,-.2221;.4594,-3.0659,-.076;-.4059,1.8686,-2.3745;-.5746,-2.1891,.6695;-2.1777,.7679,1.2597;-1.3319,1.2122,1.1323;-2.8926,.44,-1.3334;-3.4744,1.1818,-1.5286;-1.1882,-1.6886,2.2009;-.4441,-1.5035,2.7858; 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 1567 GEPOL Volume 1047.8718 GEPOL Surface-area 784.4307 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73044418 673.50612544 -1455.23656961 -2426.44019333 971.20362372 -0.07796988 -1558.65593462 776.92549045 2.00618457 46.000066604228 46.000066604228 92.000133208455 -49.234678354214 -4.187260725129 -53.421939079344 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 -681.6634 -681.5988 -681.5069 -531.0802 -531.0004 -530.6133 -530.5211 -530.2176 -530.1821 -192.1992 -35.6511 -34.3676 -34.2878 -31.4295 -30.9706 -30.6009 -30.3144 -30.1856 -29.8197 -17.6482 -17.3123 -16.5756 -16.3891 -16.2885 -16.1026 -15.9777 -15.8257 -15.2674 -14.9980 -13.5293 -13.2607 -13.0728 -12.9130 -12.7706 -12.3875 -12.3285 -12.1378 -11.9202 -11.7800 -11.4840 -11.2617 -10.6866 -10.5211 -10.3298 -10.1147 -10.0514 2.8476 3.7757 4.6044 5.0212 5.2182 5.9619 6.6050 6.9493 7.5472 7.7294 8.0679 8.4228 9.0406 9.6158 10.1648 10.5478 11.5125 13.0815 13.6445 14.9198 21.5841 22.3813 23.0844 23.5020 23.5585 23.9269 24.7180 25.0441 25.5050 25.7192 25.9787 26.2681 27.0249 27.4970 27.5110 28.4859 28.8423 29.2938 29.8697 30.1542 30.3380 31.0691 31.1681 31.3592 31.7776 32.0388 32.2221 32.4630 32.6837 32.8332 33.2345 33.3444 33.9255 34.2549 34.7013 34.7730 35.1760 35.2299 35.8533 36.2943 36.6503 37.2424 37.5095 38.5663 39.9628 41.3079 41.9942 45.2039 45.7810 45.8705 47.0682 47.6133 47.7680 47.9131 47.9492 48.0290 48.1016 48.1924 48.2710 48.5029 48.5945 48.7623 48.7942 48.9596 49.2151 49.3369 49.5060 49.7946 51.2802 51.8356 52.1168 52.5264 53.0830 53.5198 54.4743 54.8408 56.3398 60.3145 64.8409 66.4533 67.0790 67.6077 68.2619 69.0696 69.4946 69.7917 70.3345 72.4031 73.9223 74.3671 74.7457 75.6346 77.1275 80.4518 82.3089 87.9876 88.8484 88.9020 270.2922 686.6127 690.4476 692.2069 694.6829 696.2077 698.7531 890.4528 890.9157 899.0193 -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 0.701856 -0.395615 -0.404641 -0.394173 -0.820688 0.526487 0.528158 0.465064 0.466000 0.488552 -0.908471 0.476914 -0.899886 0.475850 0.474719 0.483136 -0.911684 0.457079 -0.912093 0.463239 -0.846732 0.486930 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 4.2981 9.3956 9.4046 9.3942 8.8207 0.4735 0.4718 0.5349 0.5340 0.5114 8.9085 0.5231 8.8999 0.5241 0.5253 0.5169 8.9117 0.5429 8.9121 0.5368 8.8467 0.5131 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 0.7019 -0.3956 -0.4046 -0.3942 -0.8207 0.5265 0.5282 0.4651 0.4660 0.4886 -0.9085 0.4769 -0.8999 0.4759 0.4747 0.4831 -0.9117 0.4571 -0.9121 0.4632 -0.8467 0.4869 3.6689 1.0028 0.9998 1.0036 1.8110 0.7444 0.7403 0.8103 0.8010 0.7463 1.6620 0.8005 1.6749 0.7590 0.7607 0.7877 1.6377 0.7929 1.6385 0.7696 1.7617 0.7475 3.6689 1.0028 0.9998 1.0036 1.8110 0.7444 0.7403 0.8103 0.8010 0.7463 1.6620 0.8005 1.6749 0.7590 0.7607 0.7877 1.6377 0.7929 1.6385 0.7696 1.7617 0.7475 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9658 0.9176 0.9738 0.7561 0.5088 0.4910 0.2291 0.2448 0.1603 0.6496 0.6918 0.1105 0.7448 0.6113 0.7577 0.1866 0.7582 0.6465 0.1378 0.7472 0.7706 0.7449 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008225277 -781.665578320472 -19.29259 16.70053 -2.59206 -7.41806 5.60491 -1.81315 -0.31846 2.22025 1.90179 3.69095 9.38165 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:1.6793,.5476,-.0078;2.1501,-.2785,.9988;.7792,1.4857,.5105;2.7239,1.2085,-.6425;.9971,-.3144,-1.0317;.5146,-1.1563,-.6777;.3491,.2007,-1.6678;-2.6681,.5438,-.3702;-1.9201,-.0949,1.6308;-1.748,-2.3316,2.6594;-.586,.9244,-2.5091;-1.4774,.7679,-2.0903;-.1914,-2.3858,-.223;.4702,-3.0691,-.0685;-.4041,1.8621,-2.3792;-.5718,-2.1936,.664;-2.1644,.7745,1.2648;-1.3168,1.2126,1.1305;-2.8951,.443,-1.3242;-3.4734,1.1871,-1.5198;-1.1957,-1.6918,2.196;-.4554,-1.5165,2.7878; 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 673.7317220930 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 2.059e-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:1.6793,.5476,-.0078;2.1501,-.2785,.9988;.7792,1.4857,.5105;2.7239,1.2085,-.6425;.9971,-.3144,-1.0317;.5146,-1.1563,-.6777;.3491,.2007,-1.6678;-2.6681,.5438,-.3702;-1.9201,-.0949,1.6308;-1.748,-2.3316,2.6594;-.586,.9244,-2.5091;-1.4774,.7679,-2.0903;-.1914,-2.3858,-.223;.4702,-3.0691,-.0685;-.4041,1.8621,-2.3792;-.5718,-2.1936,.664;-2.1644,.7745,1.2648;-1.3168,1.2126,1.1305;-2.8951,.443,-1.3242;-3.4734,1.1871,-1.5198;-1.1957,-1.6918,2.196;-.4554,-1.5165,2.7878; 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 1567 GEPOL Volume 1047.5605 GEPOL Surface-area 783.9574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.73057374 673.73172209 -1455.46229584 -2426.88392382 971.42162798 -0.07791413 -1558.65797095 776.92739720 2.00618227 46.000068781869 46.000068781869 92.000137563738 -49.234968706372 -4.187300739748 -53.422269446120 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 -681.6747 -681.6035 -681.5040 -531.0848 -530.9949 -530.6209 -530.5236 -530.2071 -530.1783 -192.2063 -35.6541 -34.3744 -34.2861 -31.4326 -30.9737 -30.6058 -30.3221 -30.1853 -29.8193 -17.6471 -17.3135 -16.5785 -16.3955 -16.2953 -16.1116 -15.9761 -15.8255 -15.2675 -15.0010 -13.5371 -13.2636 -13.0705 -12.9182 -12.7707 -12.3874 -12.3311 -12.1368 -11.9225 -11.7792 -11.4864 -11.2695 -10.6867 -10.5273 -10.3345 -10.1115 -10.0488 2.8553 3.7782 4.6066 5.0231 5.2308 5.9751 6.6054 6.9481 7.5427 7.7402 8.0781 8.4224 9.0411 9.6153 10.1681 10.5422 11.5060 13.0789 13.6397 14.9117 21.5927 22.3901 23.0862 23.4989 23.5579 23.9357 24.7051 25.0406 25.5088 25.7259 25.9812 26.2757 27.0301 27.5031 27.5252 28.4946 28.8367 29.3002 29.8735 30.1591 30.3411 31.0956 31.1490 31.3803 31.7760 32.0307 32.2104 32.4552 32.6896 32.8285 33.2458 33.3412 33.9368 34.2646 34.6972 34.7826 35.1733 35.2294 35.8516 36.3105 36.6502 37.2435 37.5111 38.5527 39.9979 41.2870 42.0228 45.1768 45.7750 45.8503 47.0985 47.6090 47.7675 47.9065 47.9492 48.0264 48.1010 48.1858 48.2710 48.5082 48.5930 48.7645 48.8003 48.9596 49.2245 49.3474 49.5319 49.8045 51.2858 51.8647 52.0824 52.5466 53.0949 53.5187 54.4890 54.8340 56.3248 60.3051 64.8555 66.4397 67.0535 67.6539 68.2817 69.0571 69.4989 69.7984 70.3436 72.4224 73.9655 74.3345 74.7387 75.6182 77.1118 80.4370 82.3117 87.9753 88.8467 88.8959 270.2752 686.6323 690.4677 692.2007 694.6904 696.1935 698.7623 890.4442 890.9015 899.0022 -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 0.702503 -0.395242 -0.404658 -0.394693 -0.820849 0.526781 0.528135 0.464860 0.465860 0.488419 -0.908310 0.476795 -0.899305 0.476110 0.474831 0.483100 -0.912610 0.457169 -0.912165 0.463141 -0.846663 0.486791 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 4.2975 9.3952 9.4047 9.3947 8.8208 0.4732 0.4719 0.5351 0.5341 0.5116 8.9083 0.5232 8.8993 0.5239 0.5252 0.5169 8.9126 0.5428 8.9122 0.5369 8.8467 0.5132 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 0.7025 -0.3952 -0.4047 -0.3947 -0.8208 0.5268 0.5281 0.4649 0.4659 0.4884 -0.9083 0.4768 -0.8993 0.4761 0.4748 0.4831 -0.9126 0.4572 -0.9122 0.4631 -0.8467 0.4868 3.6679 1.0034 1.0003 1.0029 1.8110 0.7440 0.7403 0.8105 0.8012 0.7464 1.6622 0.8007 1.6758 0.7588 0.7607 0.7877 1.6367 0.7935 1.6383 0.7697 1.7618 0.7476 3.6679 1.0034 1.0003 1.0029 1.8110 0.7440 0.7403 0.8105 0.8012 0.7464 1.6622 0.8007 1.6758 0.7588 0.7607 0.7877 1.6367 0.7935 1.6383 0.7697 1.7618 0.7476 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9664 0.9159 0.9732 0.7564 0.5080 0.4915 0.2295 0.2445 0.1603 0.6498 0.6916 0.1109 0.7450 0.6119 0.7576 0.1862 0.7580 0.6473 0.1372 0.7458 0.7707 0.7451 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008229506 -781.665598132713 -19.23149 16.64825 -2.58324 -7.48671 5.64262 -1.84409 -0.30437 2.19812 1.89375 3.69596 9.39437 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:1.6793,.5476,-.0078;2.1501,-.2785,.9988;.7792,1.4857,.5105;2.7239,1.2085,-.6425;.9971,-.3144,-1.0317;.5146,-1.1563,-.6777;.3491,.2007,-1.6678;-2.6681,.5438,-.3702;-1.9201,-.0949,1.6308;-1.748,-2.3316,2.6594;-.586,.9244,-2.5091;-1.4774,.7679,-2.0903;-.1914,-2.3858,-.223;.4702,-3.0691,-.0685;-.4041,1.8621,-2.3792;-.5718,-2.1936,.664;-2.1644,.7745,1.2648;-1.3168,1.2126,1.1305;-2.8951,.443,-1.3242;-3.4734,1.1871,-1.5198;-1.1957,-1.6918,2.196;-.4554,-1.5165,2.7878; 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 673.7317220930 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 2.059e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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:1.6793,.5476,-.0078;2.1501,-.2785,.9988;.7792,1.4857,.5105;2.7239,1.2085,-.6425;.9971,-.3144,-1.0317;.5146,-1.1563,-.6777;.3491,.2007,-1.6678;-2.6681,.5438,-.3702;-1.9201,-.0949,1.6308;-1.748,-2.3316,2.6594;-.586,.9244,-2.5091;-1.4774,.7679,-2.0903;-.1914,-2.3858,-.223;.4702,-3.0691,-.0685;-.4041,1.8621,-2.3792;-.5718,-2.1936,.664;-2.1644,.7745,1.2648;-1.3168,1.2126,1.1305;-2.8951,.443,-1.3242;-3.4734,1.1871,-1.5198;-1.1957,-1.6918,2.196;-.4554,-1.5165,2.7878; 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 1567 GEPOL Volume 1047.5605 GEPOL Surface-area 783.9574 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.73060958 673.73172209 -1455.46233167 -2426.88591288 971.42358121 -0.07791473 -1558.66025383 776.92964426 2.00617941 46.000068780186 46.000068780186 92.000137560371 -49.235033284427 -4.187303219197 -53.422336503624 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 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39.9977 41.2872 42.0223 45.1768 45.7748 45.8506 47.0977 47.6073 47.7667 47.9048 47.9481 48.0251 48.1002 48.1841 48.2703 48.5085 48.5924 48.7642 48.7995 48.9592 49.2240 49.3472 49.5328 49.8031 51.2858 51.8640 52.0826 52.5459 53.0947 53.5183 54.4884 54.8333 56.3247 60.3062 64.8547 66.4401 67.0536 67.6532 68.2806 69.0553 69.4986 69.7986 70.3438 72.4217 73.9648 74.3323 74.7382 75.6179 77.1120 80.4377 82.3127 87.9751 88.8470 88.8958 270.2757 686.6291 690.4658 692.1974 694.6854 696.1908 698.7650 890.4404 890.9038 899.0010 -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 0.702508 -0.395240 -0.404739 -0.394660 -0.820731 0.526780 0.528118 0.464859 0.465880 0.488443 -0.908378 0.476811 -0.899464 0.476171 0.474860 0.483163 -0.912660 0.457193 -0.912152 0.463135 -0.846694 0.486798 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 4.2975 9.3952 9.4047 9.3947 8.8207 0.4732 0.4719 0.5351 0.5341 0.5116 8.9084 0.5232 8.8995 0.5238 0.5251 0.5168 8.9127 0.5428 8.9122 0.5369 8.8467 0.5132 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 0.7025 -0.3952 -0.4047 -0.3947 -0.8207 0.5268 0.5281 0.4649 0.4659 0.4884 -0.9084 0.4768 -0.8995 0.4762 0.4749 0.4832 -0.9127 0.4572 -0.9122 0.4631 -0.8467 0.4868 3.6679 1.0034 1.0002 1.0029 1.8112 0.7439 0.7403 0.8105 0.8012 0.7464 1.6621 0.8007 1.6756 0.7587 0.7607 0.7877 1.6366 0.7935 1.6383 0.7697 1.7617 0.7476 3.6679 1.0034 1.0002 1.0029 1.8112 0.7439 0.7403 0.8105 0.8012 0.7464 1.6621 0.8007 1.6756 0.7587 0.7607 0.7877 1.6366 0.7935 1.6383 0.7697 1.7617 0.7476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9664 0.9158 0.9733 0.7564 0.5080 0.4916 0.2294 0.2444 0.1603 0.6498 0.6916 0.1109 0.7449 0.6119 0.7576 0.1862 0.7579 0.6473 0.1372 0.7458 0.7707 0.7451 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 20 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 18 19 20 21 -0.008229506 -781.665633964231 -19.23149 16.64854 -2.58295 -7.48671 5.64253 -1.84418 -0.30437 2.19817 1.89380 3.69582 9.39403