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:.546,.8279,.5332;.283,.3733,1.8238;.5611,2.218,.5019;1.7665,.3237,.0978;-.5808,.3682,-.3447;-.6495,-.6596,-.5361;-.6596,.8685,-1.2477;2.2898,1.3672,-2.5119;-2.4259,-3.6799,1.1205;-.8361,-.9777,2.8105;-.7414,1.567,-2.5471;.1896,1.8351,-2.7347;-.7705,-2.0486,-.8756;-1.0427,-2.5882,-.0822;-1.2262,2.3918,-2.4202;.113,-2.3637,-1.1088;-1.4889,-3.4804,1.2167;-1.4339,-2.8612,1.9796;1.8814,2.1846,-2.818;1.9771,2.7885,-2.0717;-1.274,-1.7124,3.2613;-.5933,-2.0776,3.8408; 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 651.0463111597 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 2.000e-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:.546,.8279,.5332;.283,.3733,1.8238;.5611,2.218,.5019;1.7665,.3237,.0978;-.5808,.3682,-.3447;-.6495,-.6596,-.5361;-.6596,.8685,-1.2477;2.2898,1.3672,-2.5119;-2.4259,-3.6799,1.1205;-.8361,-.9777,2.8105;-.7414,1.567,-2.5471;.1896,1.8351,-2.7347;-.7705,-2.0486,-.8756;-1.0427,-2.5882,-.0822;-1.2262,2.3918,-2.4202;.113,-2.3637,-1.1088;-1.4889,-3.4804,1.2167;-1.4339,-2.8612,1.9796;1.8814,2.1846,-2.818;1.9771,2.7885,-2.0717;-1.274,-1.7124,3.2613;-.5933,-2.0776,3.8408; 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 1579 GEPOL Volume 1052.3830 GEPOL Surface-area 800.2885 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72534863 651.04631116 -1432.77165979 -2381.46244094 948.69078115 -0.06505837 -1558.64682717 776.92147853 2.00618321 46.000018809464 46.000018809464 92.000037618929 -49.233242552629 -4.184849292956 -53.418091845585 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 -681.8021 -681.5787 -681.5682 -531.0487 -530.6638 -530.6144 -530.5299 -530.4832 -530.1949 -192.2444 -35.7138 -34.4474 -34.3071 -31.4071 -30.7557 -30.5823 -30.4038 -30.2020 -29.8782 -17.7137 -17.2871 -16.3549 -16.3217 -16.2419 -16.1940 -16.0179 -15.9029 -15.3000 -15.0381 -13.5862 -13.1543 -12.9866 -12.9195 -12.7044 -12.4644 -12.4402 -12.0942 -12.0395 -11.7636 -11.5385 -11.2407 -10.5866 -10.4184 -10.3184 -10.2645 -10.1252 3.1849 3.4966 4.4395 4.7699 5.0995 5.9150 6.0437 7.0639 7.2386 7.6065 8.2680 8.5639 8.8696 9.4931 10.3162 10.7097 11.5722 13.0456 13.6676 14.9404 22.1947 22.2858 22.7004 23.3694 23.4748 23.6788 24.3733 25.1760 25.2561 25.5353 25.7877 26.4555 26.7422 27.1010 27.7051 27.8645 28.4593 28.9193 29.2510 30.0168 30.5406 30.8627 31.0888 31.2671 31.8151 32.0378 32.2035 32.5476 32.6119 32.7674 33.0582 33.3767 33.7830 34.0300 34.2010 34.9796 35.1378 35.5976 35.8785 36.4127 36.7352 37.1828 37.4362 38.1180 39.9665 41.1382 42.4724 45.0032 46.0426 46.2002 47.0961 47.5787 47.8831 47.9252 48.0138 48.0705 48.1884 48.2540 48.3070 48.3815 48.4260 48.6774 48.6930 48.7863 48.9418 49.0903 49.3109 49.9708 50.4447 51.3189 52.0489 52.6447 52.8266 53.3335 53.9114 54.7948 56.7538 60.4345 64.8810 66.2553 66.7160 67.4283 68.3886 68.8503 68.9640 69.5509 70.1355 72.3878 73.1475 74.2748 74.7922 75.9316 77.0154 80.9392 82.3283 87.8293 88.8642 89.0504 270.4415 687.4815 688.4142 692.0942 694.2373 695.9301 698.8838 890.5419 890.9750 899.0129 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 0.700806 -0.393141 -0.399267 -0.396858 -0.821165 0.531078 0.524906 0.474425 0.464266 0.466875 -0.898786 0.477172 -0.909923 0.479738 0.476549 0.474895 -0.911541 0.466617 -0.865864 0.474832 -0.885861 0.470246 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 4.2992 9.3931 9.3993 9.3969 8.8212 0.4689 0.4751 0.5256 0.5357 0.5331 8.8988 0.5228 8.9099 0.5203 0.5235 0.5251 8.9115 0.5334 8.8659 0.5252 8.8859 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 0.7008 -0.3931 -0.3993 -0.3969 -0.8212 0.5311 0.5249 0.4744 0.4643 0.4669 -0.8988 0.4772 -0.9099 0.4797 0.4765 0.4749 -0.9115 0.4666 -0.8659 0.4748 -0.8859 0.4702 3.6698 1.0149 0.9954 1.0055 1.8097 0.7362 0.7448 0.7623 0.7688 0.7909 1.6757 0.7963 1.6599 0.7977 0.7584 0.7599 1.6396 0.8072 1.6946 0.7611 1.6650 0.7634 3.6698 1.0149 0.9954 1.0055 1.8097 0.7362 0.7448 0.7623 0.7688 0.7909 1.6757 0.7963 1.6599 0.7977 0.7584 0.7599 1.6396 0.8072 1.6946 0.7611 1.6650 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9162 0.9570 0.9626 0.7626 0.4855 0.5058 0.2443 0.2338 0.7561 0.7697 0.7217 0.6409 0.7575 0.1542 0.6094 0.7582 0.1869 0.6524 0.1549 0.7565 0.7655 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007562369 -781.663129763532 -7.06674 6.88584 -0.18090 -9.33384 8.59441 -0.73943 -6.12932 5.49911 -0.63021 0.98825 2.51193 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:.5491,.8304,.531;.3095,.3681,1.827;.5601,2.2193,.5091;1.763,.3281,.0744;-.5809,.3697,-.3407;-.6439,-.659,-.5336;-.666,.8701,-1.2433;2.2882,1.3727,-2.5059;-2.4285,-3.6762,1.1163;-.8388,-.979,2.8084;-.7474,1.5639,-2.5477;.1882,1.8222,-2.7273;-.7635,-2.0506,-.8723;-1.042,-2.593,-.0827;-1.2213,2.3934,-2.4184;.1179,-2.3668,-1.1021;-1.4909,-3.4831,1.2157;-1.4372,-2.8651,1.9797;1.8748,2.1853,-2.8175;1.9817,2.7969,-2.0807;-1.2813,-1.7099,3.2572;-.6063,-2.0726,3.8406; 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 651.0161204728 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 2.003e-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:.5491,.8304,.531;.3095,.3681,1.827;.5601,2.2193,.5091;1.763,.3281,.0744;-.5809,.3697,-.3407;-.6439,-.659,-.5336;-.666,.8701,-1.2433;2.2882,1.3727,-2.5059;-2.4285,-3.6762,1.1163;-.8388,-.979,2.8084;-.7474,1.5639,-2.5477;.1882,1.8222,-2.7273;-.7635,-2.0506,-.8723;-1.042,-2.593,-.0827;-1.2213,2.3934,-2.4184;.1179,-2.3668,-1.1021;-1.4909,-3.4831,1.2157;-1.4372,-2.8651,1.9797;1.8748,2.1853,-2.8175;1.9817,2.7969,-2.0807;-1.2813,-1.7099,3.2572;-.6063,-2.0726,3.8406; 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 1579 GEPOL Volume 1051.8628 GEPOL Surface-area 799.5309 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72544664 651.01612047 -1432.74156712 -2381.38767278 948.64610566 -0.06499041 -1558.65478963 776.92934299 2.00617315 46.000016048467 46.000016048467 92.000032096934 -49.234345938124 -4.184844747808 -53.419190685931 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 -681.7962 -681.5818 -681.5710 -531.0624 -530.6487 -530.6184 -530.5277 -530.4727 -530.1966 -192.2481 -35.7038 -34.4314 -34.3136 -31.4131 -30.7635 -30.5984 -30.4200 -30.2140 -29.8892 -17.7093 -17.2849 -16.3615 -16.3241 -16.2515 -16.1881 -16.0147 -15.9046 -15.3008 -15.0335 -13.5901 -13.1656 -12.9879 -12.9219 -12.7133 -12.4680 -12.4444 -12.0970 -12.0443 -11.7698 -11.5380 -11.2348 -10.5889 -10.4197 -10.3238 -10.2704 -10.1278 3.1919 3.5038 4.4574 4.7779 5.1049 5.9270 6.0474 7.0572 7.2287 7.6191 8.2691 8.5650 8.8799 9.4730 10.2955 10.7154 11.5931 13.0105 13.6478 14.9309 22.1827 22.2940 22.7001 23.3623 23.4618 23.6697 24.3763 25.1752 25.2810 25.5481 25.7923 26.4647 26.7618 27.1481 27.7146 27.8649 28.4913 28.9387 29.2416 29.9850 30.5604 30.8861 31.0987 31.2697 31.7989 32.0556 32.2063 32.5361 32.6211 32.7530 33.0541 33.3730 33.8036 34.0348 34.1831 34.9777 35.1292 35.5959 35.8935 36.4130 36.7399 37.2116 37.4468 38.1346 39.9375 41.1212 42.4832 45.0510 46.0186 46.2102 47.1013 47.5715 47.8584 47.9081 48.0097 48.0591 48.1764 48.2405 48.3024 48.3784 48.4012 48.6602 48.6915 48.7650 48.8894 49.0583 49.3025 49.9499 50.4277 51.3375 52.0278 52.6422 52.8400 53.2893 53.8856 54.7943 56.8221 60.4553 64.9214 66.2800 66.6925 67.4188 68.4080 68.8591 69.0069 69.5062 70.1408 72.4625 73.1773 74.3286 74.7698 75.9394 76.9492 80.8254 82.3543 87.8376 88.8284 89.0174 270.4127 687.4946 688.4099 692.0968 694.2630 695.9167 698.8534 890.5237 890.9585 899.0181 -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 0.701557 -0.395870 -0.397720 -0.397466 -0.820498 0.531153 0.524850 0.474293 0.464277 0.466642 -0.898873 0.477335 -0.909961 0.479644 0.476364 0.474718 -0.911226 0.466584 -0.865502 0.474795 -0.885218 0.470121 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 4.2984 9.3959 9.3977 9.3975 8.8205 0.4688 0.4752 0.5257 0.5357 0.5334 8.8989 0.5227 8.9100 0.5204 0.5236 0.5253 8.9112 0.5334 8.8655 0.5252 8.8852 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 0.7016 -0.3959 -0.3977 -0.3975 -0.8205 0.5312 0.5248 0.4743 0.4643 0.4666 -0.8989 0.4773 -0.9100 0.4796 0.4764 0.4747 -0.9112 0.4666 -0.8655 0.4748 -0.8852 0.4701 3.6691 1.0116 0.9979 1.0042 1.8110 0.7361 0.7450 0.7626 0.7687 0.7908 1.6759 0.7962 1.6598 0.7978 0.7586 0.7600 1.6403 0.8072 1.6954 0.7610 1.6657 0.7634 3.6691 1.0116 0.9979 1.0042 1.8110 0.7361 0.7450 0.7626 0.7687 0.7908 1.6759 0.7962 1.6598 0.7978 0.7586 0.7600 1.6403 0.8072 1.6954 0.7610 1.6657 0.7634 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9135 0.9598 0.9608 0.7634 0.4858 0.5057 0.2439 0.2341 0.7559 0.7697 0.7227 0.6404 0.7578 0.1545 0.6093 0.7583 0.1871 0.6528 0.1546 0.7568 0.7657 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007563743 -781.663295642825 -7.10810 6.92902 -0.17908 -9.33473 8.60866 -0.72607 -6.09332 5.47840 -0.61492 0.96818 2.46093 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:.5583,.8314,.5252;.3491,.3603,1.828;.5642,2.2184,.5149;1.763,.3299,.0402;-.5833,.3713,-.3301;-.6432,-.6579,-.5223;-.6767,.8689,-1.2338;2.2854,1.3789,-2.4913;-2.4347,-3.6708,1.1061;-.8427,-.9784,2.8019;-.7526,1.5588,-2.5446;.1858,1.8141,-2.7155;-.7507,-2.0526,-.8643;-1.0307,-2.5997,-.0782;-1.2207,2.3911,-2.4154;.1301,-2.3664,-1.0941;-1.4958,-3.4886,1.2135;-1.4455,-2.8676,1.9755;1.8655,2.182,-2.8189;1.9821,2.8112,-2.0985;-1.2942,-1.7042,3.2481;-.628,-2.0654,3.8405; 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 651.0939837303 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 2.009e-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 0.016 sec Total time needed 0.026 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:.5583,.8314,.5252;.3491,.3603,1.828;.5642,2.2184,.5149;1.763,.3299,.0402;-.5833,.3713,-.3301;-.6432,-.6579,-.5223;-.6767,.8689,-1.2338;2.2854,1.3789,-2.4913;-2.4347,-3.6708,1.1061;-.8427,-.9784,2.8019;-.7526,1.5588,-2.5446;.1858,1.8141,-2.7155;-.7507,-2.0526,-.8643;-1.0307,-2.5997,-.0782;-1.2207,2.3911,-2.4154;.1301,-2.3664,-1.0941;-1.4958,-3.4886,1.2135;-1.4455,-2.8676,1.9755;1.8655,2.182,-2.8189;1.9821,2.8112,-2.0985;-1.2942,-1.7042,3.2481;-.628,-2.0654,3.8405; 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 1585 GEPOL Volume 1051.3033 GEPOL Surface-area 798.0377 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72544994 651.09398373 -1432.81943367 -2381.53967031 948.72023665 -0.06494245 -1558.65416816 776.92871823 2.00617397 46.000010293566 46.000010293566 92.000020587131 -49.234081499415 -4.184705517623 -53.418787017039 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 -681.7782 -681.6016 -681.5713 -531.0843 -530.6554 -530.6159 -530.5227 -530.4763 -530.2039 -192.2593 -35.6900 -34.4100 -34.3222 -31.4228 -30.7682 -30.6103 -30.4275 -30.2209 -29.8970 -17.7054 -17.2837 -16.3545 -16.3191 -16.2526 -16.1798 -16.0081 -15.9055 -15.2979 -15.0259 -13.5957 -13.1762 -12.9893 -12.9237 -12.7169 -12.4706 -12.4497 -12.1029 -12.0464 -11.7781 -11.5394 -11.2408 -10.5866 -10.4228 -10.3283 -10.2768 -10.1306 3.1936 3.5041 4.4651 4.7808 5.1015 5.9344 6.0370 7.0496 7.2064 7.6374 8.2663 8.5650 8.8803 9.4547 10.2751 10.7025 11.6078 12.9756 13.6165 14.9030 22.1778 22.2914 22.6907 23.3505 23.4465 23.6665 24.3732 25.1639 25.3034 25.5622 25.7951 26.4750 26.7772 27.1794 27.7250 27.8683 28.5177 28.9594 29.2368 29.9496 30.5556 30.9003 31.1107 31.2706 31.7679 32.0591 32.2100 32.5239 32.6451 32.7346 33.0327 33.3822 33.8291 34.0357 34.1589 34.9751 35.1115 35.5727 35.9315 36.3967 36.7407 37.2364 37.4558 38.1676 39.8996 41.1015 42.4974 45.0638 45.9512 46.2306 47.1011 47.5667 47.8345 47.8878 48.0092 48.0477 48.1656 48.2257 48.2990 48.3681 48.3814 48.6409 48.6902 48.7333 48.8516 49.0083 49.2909 49.9217 50.4107 51.3812 51.9841 52.6365 52.8589 53.2532 53.8764 54.7818 56.8700 60.4706 64.9325 66.2602 66.6567 67.3763 68.4508 68.8364 69.0516 69.4400 70.1344 72.4646 73.1438 74.4037 74.7430 75.9298 76.8510 80.6874 82.3761 87.8279 88.7581 89.0019 270.3538 687.4954 688.3758 692.0973 694.3005 695.9005 698.8053 890.4842 890.9381 899.0081 -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 0.702953 -0.399543 -0.395480 -0.398586 -0.819338 0.531267 0.524762 0.474246 0.464311 0.466459 -0.899303 0.477555 -0.910410 0.479614 0.476010 0.474640 -0.910780 0.466590 -0.865244 0.474885 -0.884791 0.470183 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 4.2970 9.3995 9.3955 9.3986 8.8193 0.4687 0.4752 0.5258 0.5357 0.5335 8.8993 0.5224 8.9104 0.5204 0.5240 0.5254 8.9108 0.5334 8.8652 0.5251 8.8848 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 0.7030 -0.3995 -0.3955 -0.3986 -0.8193 0.5313 0.5248 0.4742 0.4643 0.4665 -0.8993 0.4776 -0.9104 0.4796 0.4760 0.4746 -0.9108 0.4666 -0.8652 0.4749 -0.8848 0.4702 3.6676 1.0068 1.0013 1.0027 1.8134 0.7361 0.7451 0.7630 0.7686 0.7907 1.6756 0.7960 1.6591 0.7978 0.7588 0.7601 1.6410 0.8070 1.6962 0.7607 1.6661 0.7633 3.6676 1.0068 1.0013 1.0027 1.8134 0.7361 0.7451 0.7630 0.7686 0.7907 1.6756 0.7960 1.6591 0.7978 0.7588 0.7601 1.6410 0.8070 1.6962 0.7607 1.6661 0.7633 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9097 0.9636 0.9580 0.7641 0.4865 0.5062 0.2432 0.2339 0.7553 0.7698 0.7239 0.6395 0.7582 0.1552 0.6090 0.7583 0.1874 0.6533 0.1541 0.7571 0.7657 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007571298 -781.663341507513 -7.20916 7.01735 -0.19181 -9.30554 8.61644 -0.68909 -6.02274 5.42945 -0.59329 0.92932 2.36214 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:.5625,.83,.5241;.3568,.3568,1.8268;.5698,2.2164,.5155;1.7646,.3268,.0347;-.584,.3716,-.3252;-.6407,-.6573,-.5184;-.6772,.8682,-1.229;2.2824,1.3815,-2.4865;-2.4367,-3.6693,1.1023;-.8416,-.9768,2.7974;-.7547,1.5568,-2.541;.1838,1.8108,-2.715;-.7454,-2.052,-.8616;-1.031,-2.6002,-.0782;-1.2209,2.3904,-2.4119;.1372,-2.3654,-1.0868;-1.4972,-3.4902,1.2116;-1.4469,-2.8685,1.9729;1.8615,2.1813,-2.821;1.9782,2.817,-2.1064;-1.2987,-1.7002,3.2425;-.6372,-2.0627,3.8403; 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 651.3007207599 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 2.004e-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 0.010 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:.5625,.83,.5241;.3568,.3568,1.8268;.5698,2.2164,.5155;1.7646,.3268,.0347;-.584,.3716,-.3252;-.6407,-.6573,-.5184;-.6772,.8682,-1.229;2.2824,1.3815,-2.4865;-2.4367,-3.6693,1.1023;-.8416,-.9768,2.7974;-.7547,1.5568,-2.541;.1838,1.8108,-2.715;-.7454,-2.052,-.8616;-1.031,-2.6002,-.0782;-1.2209,2.3904,-2.4119;.1372,-2.3654,-1.0868;-1.4972,-3.4902,1.2116;-1.4469,-2.8685,1.9729;1.8615,2.1813,-2.821;1.9782,2.817,-2.1064;-1.2987,-1.7002,3.2425;-.6372,-2.0627,3.8403; 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 1584 GEPOL Volume 1051.1517 GEPOL Surface-area 797.6684 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72554813 651.30072076 -1433.02626889 -2381.95179416 948.92552527 -0.06493385 -1558.65374231 776.92819417 2.00617477 46.000010187476 46.000010187476 92.000020374952 -49.233940921453 -4.184734357911 -53.418675279363 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 -681.7604 -681.6121 -681.5744 -531.0919 -530.6574 -530.6100 -530.5264 -530.4815 -530.2050 -192.2583 -35.6926 -34.4102 -34.3270 -31.4296 -30.7670 -30.6087 -30.4238 -30.2190 -29.8964 -17.7056 -17.2880 -16.3505 -16.3164 -16.2512 -16.1793 -16.0068 -15.9066 -15.2983 -15.0281 -13.5986 -13.1766 -12.9918 -12.9246 -12.7149 -12.4728 -12.4489 -12.1050 -12.0448 -11.7791 -11.5408 -11.2497 -10.5859 -10.4227 -10.3266 -10.2767 -10.1308 3.1923 3.5033 4.4627 4.7815 5.0991 5.9373 6.0356 7.0479 7.2019 7.6480 8.2658 8.5696 8.8792 9.4545 10.2764 10.7109 11.6049 12.9838 13.6164 14.9080 22.1747 22.2883 22.6914 23.3480 23.4456 23.6676 24.3682 25.1527 25.3044 25.5655 25.7979 26.4776 26.7781 27.1752 27.7280 27.8693 28.5197 28.9604 29.2287 29.9412 30.5512 30.9003 31.1087 31.2623 31.7654 32.0557 32.2096 32.5269 32.6428 32.7333 33.0371 33.3776 33.8337 34.0406 34.1583 34.9736 35.1172 35.5750 35.9473 36.4001 36.7404 37.2433 37.4598 38.1818 39.8999 41.1006 42.4954 45.0696 45.9505 46.2230 47.1016 47.5744 47.8357 47.8880 48.0115 48.0513 48.1668 48.2265 48.2979 48.3790 48.3938 48.6407 48.6940 48.7288 48.8555 49.0118 49.2940 49.9221 50.4151 51.3903 51.9692 52.6391 52.8701 53.2645 53.8832 54.7870 56.8683 60.4775 64.9303 66.2718 66.6884 67.3746 68.4422 68.8270 69.0322 69.4518 70.1377 72.4698 73.1288 74.4111 74.7346 75.9324 76.8425 80.6801 82.3916 87.8460 88.7647 89.0164 270.3624 687.4988 688.3773 692.0926 694.3056 695.9009 698.8179 890.4932 890.9508 899.0230 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 0.702133 -0.399540 -0.394853 -0.398467 -0.818992 0.531297 0.524723 0.474274 0.464335 0.466459 -0.899373 0.477553 -0.910598 0.479573 0.475904 0.474722 -0.910593 0.466524 -0.865220 0.474894 -0.884963 0.470210 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 4.2979 9.3995 9.3949 9.3985 8.8190 0.4687 0.4753 0.5257 0.5357 0.5335 8.8994 0.5224 8.9106 0.5204 0.5241 0.5253 8.9106 0.5335 8.8652 0.5251 8.8850 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 0.7021 -0.3995 -0.3949 -0.3985 -0.8190 0.5313 0.5247 0.4743 0.4643 0.4665 -0.8994 0.4776 -0.9106 0.4796 0.4759 0.4747 -0.9106 0.4665 -0.8652 0.4749 -0.8850 0.4702 3.6687 1.0066 1.0022 1.0029 1.8139 0.7361 0.7452 0.7631 0.7686 0.7907 1.6755 0.7960 1.6588 0.7978 0.7589 0.7600 1.6414 0.8071 1.6963 0.7606 1.6658 0.7632 3.6687 1.0066 1.0022 1.0029 1.8139 0.7361 0.7452 0.7631 0.7686 0.7907 1.6755 0.7960 1.6588 0.7978 0.7589 0.7600 1.6414 0.8071 1.6963 0.7606 1.6658 0.7632 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9094 0.9646 0.9579 0.7643 0.4867 0.5065 0.2430 0.2338 0.7551 0.7698 0.7238 0.6394 0.7583 0.1554 0.6089 0.7582 0.1876 0.6534 0.1540 0.7572 0.7656 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007577396 -781.663371117007 -7.24639 7.05191 -0.19448 -9.27994 8.60439 -0.67554 -6.00643 5.42119 -0.58524 0.91471 2.32500 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:.577,.8218,.5226;.3865,.3425,1.8249;.5917,2.2066,.5177;1.7686,.3134,.0145;-.5877,.3709,-.3065;-.6365,-.6568,-.502;-.6805,.8635,-1.2113;2.2716,1.3897,-2.4731;-2.4466,-3.662,1.0831;-.84,-.9695,2.7769;-.7608,1.5498,-2.5268;.1768,1.806,-2.7055;-.7253,-2.0524,-.8487;-1.0098,-2.605,-.0685;-1.2269,2.384,-2.3981;.163,-2.3556,-1.0709;-1.506,-3.4965,1.2073;-1.4607,-2.8672,1.9625;1.8475,2.1779,-2.831;1.9659,2.8371,-2.1375;-1.315,-1.6833,3.2215;-.6684,-2.0496,3.8354; 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 652.0392825091 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 1.995e-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 0.020 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.577,.8218,.5226;.3865,.3425,1.8249;.5917,2.2066,.5177;1.7686,.3134,.0145;-.5877,.3709,-.3065;-.6365,-.6568,-.502;-.6805,.8635,-1.2113;2.2716,1.3897,-2.4731;-2.4466,-3.662,1.0831;-.84,-.9695,2.7769;-.7608,1.5498,-2.5268;.1768,1.806,-2.7055;-.7253,-2.0524,-.8487;-1.0098,-2.605,-.0685;-1.2269,2.384,-2.3981;.163,-2.3556,-1.0709;-1.506,-3.4965,1.2073;-1.4607,-2.8672,1.9625;1.8475,2.1779,-2.831;1.9659,2.8371,-2.1375;-1.315,-1.6833,3.2215;-.6684,-2.0496,3.8354; 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 1585 GEPOL Volume 1050.6311 GEPOL Surface-area 796.1601 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72582619 652.03928251 -1433.76510870 -2383.41216618 949.64705748 -0.06495484 -1558.65523503 776.92940884 2.00617356 46.000010032292 46.000010032292 92.000020064585 -49.233606163808 -4.184815510397 -53.418421674204 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 -681.7631 -681.6238 -681.5854 -531.1016 -530.6668 -530.6041 -530.5253 -530.4887 -530.2135 -192.2550 -35.7080 -34.4256 -34.3396 -31.4448 -30.7654 -30.6023 -30.4113 -30.2136 -29.8947 -17.7030 -17.2925 -16.3423 -16.3102 -16.2474 -16.1797 -16.0025 -15.9083 -15.3044 -15.0398 -13.6086 -13.1759 -13.0020 -12.9283 -12.7180 -12.4811 -12.4487 -12.1085 -12.0497 -11.7863 -11.5502 -11.2744 -10.5806 -10.4228 -10.3242 -10.2742 -10.1325 3.1873 3.5001 4.4583 4.7822 5.0878 5.9449 6.0300 7.0403 7.1892 7.6773 8.2680 8.5847 8.8904 9.4586 10.2897 10.7256 11.5932 13.0030 13.6101 14.9217 22.1704 22.2802 22.6913 23.3483 23.4451 23.6935 24.3568 25.1244 25.3110 25.5734 25.8012 26.4885 26.7781 27.1554 27.7292 27.8816 28.5192 28.9532 29.2116 29.9193 30.5268 30.9038 31.1164 31.2551 31.7686 32.0367 32.2000 32.5379 32.6613 32.7299 33.0401 33.3681 33.8479 34.0570 34.1528 34.9604 35.1107 35.5599 36.0000 36.4057 36.7267 37.2470 37.4615 38.2338 39.8973 41.0919 42.4737 45.0721 45.9660 46.1823 47.1031 47.5981 47.8284 47.8884 48.0187 48.0574 48.1668 48.2297 48.2931 48.3853 48.4573 48.6418 48.7001 48.7261 48.8670 49.0240 49.2907 49.9150 50.4450 51.4382 51.9116 52.6365 52.9051 53.2952 53.9095 54.8049 56.8790 60.4696 64.9161 66.3055 66.7764 67.3867 68.4656 68.7819 69.0594 69.4739 70.1546 72.4482 73.1034 74.4624 74.7123 75.8895 76.8042 80.6410 82.4260 87.9049 88.8081 89.0395 270.3781 687.5029 688.3890 692.1156 694.3433 695.9093 698.8627 890.5254 890.9651 899.0624 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 0.700641 -0.399557 -0.393022 -0.398034 -0.818295 0.531181 0.524562 0.474447 0.464428 0.466663 -0.900052 0.477624 -0.910942 0.479494 0.475546 0.474727 -0.910191 0.466474 -0.865160 0.474988 -0.885650 0.470130 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 4.2994 9.3996 9.3930 9.3980 8.8183 0.4688 0.4754 0.5256 0.5356 0.5333 8.9001 0.5224 8.9109 0.5205 0.5245 0.5253 8.9102 0.5335 8.8652 0.5250 8.8857 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 0.7006 -0.3996 -0.3930 -0.3980 -0.8183 0.5312 0.5246 0.4744 0.4644 0.4667 -0.9001 0.4776 -0.9109 0.4795 0.4755 0.4747 -0.9102 0.4665 -0.8652 0.4750 -0.8857 0.4701 3.6706 1.0063 1.0049 1.0036 1.8155 0.7362 0.7455 0.7633 0.7685 0.7907 1.6743 0.7958 1.6581 0.7979 0.7592 0.7602 1.6419 0.8071 1.6967 0.7604 1.6648 0.7634 3.6706 1.0063 1.0049 1.0036 1.8155 0.7362 0.7455 0.7633 0.7685 0.7907 1.6743 0.7958 1.6581 0.7979 0.7592 0.7602 1.6419 0.8071 1.6967 0.7604 1.6648 0.7634 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9085 0.9677 0.9576 0.7637 0.4878 0.5078 0.2424 0.2330 0.7544 0.7698 0.7229 0.6384 0.7586 0.1563 0.6084 0.7581 0.1880 0.6537 0.1536 0.7573 0.7657 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007600974 -781.663418783204 -7.37974 7.17851 -0.20123 -9.16112 8.54834 -0.61278 -5.96748 5.39712 -0.57036 0.86099 2.18847 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:.5765,.82,.5251;.3841,.342,1.8269;.5935,2.2053,.5186;1.7676,.3105,.0179;-.5875,.3704,-.3062;-.6381,-.6574,-.5021;-.6801,.8635,-1.211;2.2716,1.39,-2.4767;-2.4453,-3.6627,1.0838;-.8399,-.9683,2.7752;-.7609,1.5506,-2.5257;.1762,1.8066,-2.7068;-.7227,-2.0526,-.8508;-1.0154,-2.6051,-.0731;-1.2273,2.3844,-2.396;.1671,-2.3564,-1.065;-1.5053,-3.4948,1.2068;-1.4598,-2.8658,1.9622;1.8478,2.1788,-2.8326;1.9646,2.8357,-2.1375;-1.3144,-1.6816,3.2203;-.6677,-2.0479,3.833; 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 652.0777022644 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 1.999e-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:.5765,.82,.5251;.3841,.342,1.8269;.5935,2.2053,.5186;1.7676,.3105,.0179;-.5875,.3704,-.3062;-.6381,-.6574,-.5021;-.6801,.8635,-1.211;2.2716,1.39,-2.4767;-2.4453,-3.6627,1.0838;-.8399,-.9683,2.7752;-.7609,1.5506,-2.5257;.1762,1.8066,-2.7068;-.7227,-2.0526,-.8508;-1.0154,-2.6051,-.0731;-1.2273,2.3844,-2.396;.1671,-2.3564,-1.065;-1.5053,-3.4948,1.2068;-1.4598,-2.8658,1.9622;1.8478,2.1788,-2.8326;1.9646,2.8357,-2.1375;-1.3144,-1.6816,3.2203;-.6677,-2.0479,3.833; 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 1584 GEPOL Volume 1050.5861 GEPOL Surface-area 796.2755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72589487 652.07770226 -1433.80359714 -2383.48576065 949.68216351 -0.06488579 -1558.65921758 776.93332270 2.00616858 46.000010837632 46.000010837632 92.000021675265 -49.233928224562 -4.184852661482 -53.418780886044 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 -681.7820 -681.6163 -681.5856 -531.0962 -530.6671 -530.6032 -530.5250 -530.4829 -530.2136 -192.2557 -35.7114 -34.4308 -34.3398 -31.4402 -30.7688 -30.6056 -30.4144 -30.2149 -29.8964 -17.7035 -17.2887 -16.3444 -16.3133 -16.2517 -16.1881 -16.0077 -15.9094 -15.3071 -15.0419 -13.6098 -13.1761 -13.0031 -12.9295 -12.7224 -12.4819 -12.4493 -12.1069 -12.0527 -11.7846 -11.5516 -11.2701 -10.5810 -10.4235 -10.3237 -10.2742 -10.1334 3.1886 3.5028 4.4621 4.7834 5.0907 5.9477 6.0373 7.0382 7.1941 7.6776 8.2672 8.5851 8.8936 9.4571 10.2873 10.7256 11.5942 13.0019 13.6115 14.9222 22.1671 22.2835 22.6971 23.3494 23.4511 23.6922 24.3564 25.1253 25.3081 25.5697 25.8045 26.4875 26.7795 27.1592 27.7293 27.8800 28.5143 28.9504 29.2099 29.9216 30.5298 30.9013 31.1189 31.2573 31.7826 32.0341 32.2030 32.5374 32.6567 32.7343 33.0472 33.3667 33.8457 34.0524 34.1546 34.9594 35.1234 35.5665 35.9936 36.4085 36.7212 37.2502 37.4576 38.2240 39.9040 41.0914 42.4744 45.0810 45.9761 46.1751 47.1045 47.5954 47.8280 47.8865 48.0173 48.0586 48.1666 48.2277 48.2892 48.3840 48.4560 48.6423 48.7014 48.7292 48.8655 49.0283 49.2923 49.9153 50.4516 51.4305 51.9065 52.6348 52.9078 53.2933 53.9115 54.7935 56.8771 60.4601 64.9284 66.3358 66.7698 67.4046 68.4580 68.8020 69.0306 69.4715 70.1506 72.4706 73.1425 74.4537 74.7144 75.9067 76.8072 80.6444 82.4199 87.9087 88.8161 89.0324 270.3802 687.5041 688.4043 692.1131 694.3389 695.9017 698.8588 890.5293 890.9578 899.0609 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 0.700776 -0.399100 -0.393401 -0.397874 -0.818530 0.531138 0.524562 0.474433 0.464417 0.466646 -0.899947 0.477607 -0.910885 0.479480 0.475553 0.474745 -0.910209 0.466463 -0.865218 0.474980 -0.885705 0.470070 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 4.2992 9.3991 9.3934 9.3979 8.8185 0.4689 0.4754 0.5256 0.5356 0.5334 8.8999 0.5224 8.9109 0.5205 0.5244 0.5253 8.9102 0.5335 8.8652 0.5250 8.8857 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 0.7008 -0.3991 -0.3934 -0.3979 -0.8185 0.5311 0.5246 0.4744 0.4644 0.4666 -0.8999 0.4776 -0.9109 0.4795 0.4756 0.4747 -0.9102 0.4665 -0.8652 0.4750 -0.8857 0.4701 3.6704 1.0072 1.0044 1.0037 1.8152 0.7363 0.7455 0.7632 0.7685 0.7909 1.6744 0.7959 1.6582 0.7979 0.7592 0.7602 1.6419 0.8071 1.6965 0.7604 1.6647 0.7634 3.6704 1.0072 1.0044 1.0037 1.8152 0.7363 0.7455 0.7632 0.7685 0.7909 1.6744 0.7959 1.6582 0.7979 0.7592 0.7602 1.6419 0.8071 1.6965 0.7604 1.6647 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9089 0.9671 0.9580 0.7634 0.4878 0.5077 0.2424 0.2330 0.7545 0.7697 0.7227 0.6386 0.7586 0.1561 0.6085 0.7581 0.1880 0.6537 0.1536 0.7573 0.7657 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007601003 -781.663489473098 -7.38065 7.17176 -0.20889 -9.15172 8.53374 -0.61798 -5.98347 5.41463 -0.56884 0.86551 2.19996 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:.579,.8149,.5299;.3935,.3348,1.8317;.5987,2.2009,.5255;1.7658,.3046,.014;-.5885,.3683,-.2995;-.636,-.6595,-.4988;-.6833,.8629,-1.2035;2.2703,1.3935,-2.4707;-2.4469,-3.6558,1.076;-.8347,-.9648,2.766;-.7652,1.5503,-2.5183;.172,1.8016,-2.7058;-.7137,-2.055,-.8499;-1.0123,-2.6092,-.0754;-1.228,2.3856,-2.3873;.1776,-2.3562,-1.0576;-1.5067,-3.4956,1.2059;-1.4609,-2.8648,1.9597;1.8433,2.1751,-2.839;1.9619,2.8453,-2.1564;-1.3191,-1.672,3.2093;-.6822,-2.0395,3.8305; 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 652.2683325543 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 2.001e-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:.579,.8149,.5299;.3935,.3348,1.8317;.5987,2.2009,.5255;1.7658,.3046,.014;-.5885,.3683,-.2995;-.636,-.6595,-.4988;-.6833,.8629,-1.2035;2.2703,1.3935,-2.4707;-2.4469,-3.6558,1.076;-.8347,-.9648,2.766;-.7652,1.5503,-2.5183;.172,1.8016,-2.7058;-.7137,-2.055,-.8499;-1.0123,-2.6092,-.0754;-1.228,2.3856,-2.3873;.1776,-2.3562,-1.0576;-1.5067,-3.4956,1.2059;-1.4609,-2.8648,1.9597;1.8433,2.1751,-2.839;1.9619,2.8453,-2.1564;-1.3191,-1.672,3.2093;-.6822,-2.0395,3.8305; 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 1583 GEPOL Volume 1050.3313 GEPOL Surface-area 795.6590 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72591252 652.26833255 -1433.99424508 -2383.86806378 949.87381870 -0.06486619 -1558.65616601 776.93025349 2.00617257 46.000017241467 46.000017241467 92.000034482934 -49.233920015086 -4.184865330932 -53.418785346018 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 -681.7881 -681.6202 -681.5868 -531.1038 -530.6649 -530.6008 -530.5206 -530.4707 -530.2102 -192.2641 -35.7153 -34.4375 -34.3420 -31.4376 -30.7639 -30.6047 -30.4136 -30.2132 -29.8962 -17.7023 -17.2825 -16.3483 -16.3175 -16.2585 -16.1825 -16.0096 -15.9073 -15.3109 -15.0442 -13.6128 -13.1737 -13.0060 -12.9314 -12.7281 -12.4836 -12.4453 -12.1055 -12.0566 -11.7840 -11.5559 -11.2694 -10.5816 -10.4209 -10.3217 -10.2714 -10.1310 3.1881 3.5078 4.4715 4.7833 5.0938 5.9572 6.0420 7.0310 7.1879 7.6825 8.2662 8.5822 8.9045 9.4544 10.2798 10.7292 11.5917 12.9929 13.5978 14.9094 22.1582 22.2925 22.7071 23.3479 23.4535 23.7056 24.3539 25.1180 25.3087 25.5696 25.8053 26.4891 26.7840 27.1644 27.7328 27.8831 28.5037 28.9471 29.2057 29.9122 30.5258 30.9039 31.1300 31.2603 31.8116 32.0243 32.2049 32.5311 32.6652 32.7309 33.0580 33.3515 33.8462 34.0634 34.1455 34.9496 35.1392 35.5550 36.0034 36.4086 36.7075 37.2616 37.4526 38.2305 39.9022 41.0788 42.4676 45.0903 45.9658 46.1517 47.1136 47.5972 47.8181 47.8858 48.0228 48.0614 48.1653 48.2290 48.2928 48.3853 48.4555 48.6419 48.7058 48.7337 48.8573 49.0184 49.2944 49.9110 50.4745 51.4367 51.8819 52.6334 52.9161 53.2893 53.9103 54.7754 56.8760 60.4280 64.9152 66.4095 66.7644 67.4265 68.4513 68.7987 69.0329 69.4525 70.1474 72.4625 73.2147 74.4488 74.7328 75.8920 76.7872 80.5986 82.4060 87.9184 88.8077 89.0192 270.3610 687.5027 688.4462 692.1201 694.3381 695.8939 698.8523 890.5245 890.9443 899.0592 -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 0.701754 -0.398487 -0.394006 -0.397588 -0.819097 0.530993 0.524594 0.474440 0.464429 0.466988 -0.899912 0.477616 -0.910777 0.479375 0.475580 0.474718 -0.910195 0.466433 -0.865334 0.474938 -0.886376 0.469914 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 4.2982 9.3985 9.3940 9.3976 8.8191 0.4690 0.4754 0.5256 0.5356 0.5330 8.8999 0.5224 8.9108 0.5206 0.5244 0.5253 8.9102 0.5336 8.8653 0.5251 8.8864 0.5301 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 0.7018 -0.3985 -0.3940 -0.3976 -0.8191 0.5310 0.5246 0.4744 0.4644 0.4670 -0.8999 0.4776 -0.9108 0.4794 0.4756 0.4747 -0.9102 0.4664 -0.8653 0.4749 -0.8864 0.4699 3.6689 1.0086 1.0036 1.0040 1.8148 0.7363 0.7454 0.7633 0.7685 0.7909 1.6745 0.7959 1.6583 0.7981 0.7592 0.7602 1.6421 0.8072 1.6963 0.7604 1.6641 0.7635 3.6689 1.0086 1.0036 1.0040 1.8148 0.7363 0.7454 0.7633 0.7685 0.7909 1.6745 0.7959 1.6583 0.7981 0.7592 0.7602 1.6421 0.8072 1.6963 0.7604 1.6641 0.7635 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9087 0.9667 0.9581 0.7624 0.4880 0.5078 0.2423 0.2329 0.7544 0.7697 0.7214 0.6387 0.7585 0.1560 0.6085 0.7580 0.1882 0.6537 0.1538 0.7576 0.7659 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007605911 -781.663445368439 -7.40933 7.20057 -0.20877 -9.09450 8.50290 -0.59161 -6.00911 5.44189 -0.56723 0.84577 2.14977 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:.5809,.8079,.534;.3971,.3278,1.835;.6044,2.1945,.531;1.7642,.2948,.0145;-.5897,.3644,-.2937;-.6341,-.6632,-.497;-.6851,.8615,-1.1966;2.2675,1.3964,-2.4689;-2.4498,-3.6501,1.0683;-.8238,-.9625,2.7551;-.7696,1.551,-2.5091;.1669,1.8009,-2.7008;-.7035,-2.0587,-.8502;-1.0051,-2.6119,-.0767;-1.2307,2.3866,-2.3744;.1933,-2.3526,-1.0454;-1.5097,-3.495,1.204;-1.4652,-2.8582,1.9532;1.8395,2.172,-2.8481;1.958,2.8521,-2.176;-1.3223,-1.6613,3.1968;-.699,-2.0307,3.8312; 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 652.5941057444 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 2.003e-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 0.019 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:.5809,.8079,.534;.3971,.3278,1.835;.6044,2.1945,.531;1.7642,.2948,.0145;-.5897,.3644,-.2937;-.6341,-.6632,-.497;-.6851,.8615,-1.1966;2.2675,1.3964,-2.4689;-2.4498,-3.6501,1.0683;-.8238,-.9625,2.7551;-.7696,1.551,-2.5091;.1669,1.8009,-2.7008;-.7035,-2.0587,-.8502;-1.0051,-2.6119,-.0767;-1.2307,2.3866,-2.3744;.1933,-2.3526,-1.0454;-1.5097,-3.495,1.204;-1.4652,-2.8582,1.9532;1.8395,2.172,-2.8481;1.958,2.8521,-2.176;-1.3223,-1.6613,3.1968;-.699,-2.0307,3.8312; 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 1582 GEPOL Volume 1050.0147 GEPOL Surface-area 795.1623 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72604988 652.59410574 -1434.32015562 -2384.50582611 950.18567049 -0.06495824 -1558.65807977 776.93202989 2.00617045 46.000020944750 46.000020944750 92.000041889501 -49.234113265269 -4.184956625514 -53.419069890783 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 -681.8005 -681.6195 -681.5915 -531.1040 -530.6595 -530.6028 -530.5254 -530.4683 -530.2074 -192.2667 -35.7246 -34.4474 -34.3476 -31.4367 -30.7661 -30.6014 -30.4127 -30.2148 -29.8948 -17.7020 -17.2780 -16.3528 -16.3227 -16.2622 -16.1869 -16.0098 -15.9018 -15.3164 -15.0481 -13.6160 -13.1726 -13.0111 -12.9347 -12.7331 -12.4879 -12.4471 -12.1046 -12.0632 -11.7854 -11.5616 -11.2720 -10.5822 -10.4213 -10.3230 -10.2685 -10.1288 3.1874 3.5116 4.4751 4.7841 5.0956 5.9705 6.0495 7.0250 7.1835 7.6968 8.2697 8.5822 8.9185 9.4608 10.2820 10.7330 11.5934 12.9998 13.5891 14.9082 22.1444 22.3014 22.7116 23.3481 23.4581 23.7217 24.3540 25.1154 25.3104 25.5725 25.8049 26.4912 26.7910 27.1535 27.7326 27.8940 28.4970 28.9462 29.1923 29.9122 30.5219 30.9071 31.1414 31.2755 31.8459 32.0112 32.2142 32.5257 32.6644 32.7298 33.0839 33.3445 33.8454 34.0730 34.1421 34.9406 35.1566 35.5438 36.0015 36.4068 36.6996 37.2619 37.4560 38.2265 39.9015 41.0711 42.4536 45.0950 45.9560 46.1458 47.1189 47.5952 47.8185 47.8887 48.0177 48.0620 48.1628 48.2322 48.2926 48.3901 48.4635 48.6471 48.7074 48.7483 48.8625 49.0209 49.2937 49.9071 50.5197 51.4467 51.8593 52.6467 52.9256 53.2972 53.9201 54.7637 56.8664 60.4063 64.9254 66.4825 66.8038 67.4547 68.4503 68.8158 69.0298 69.4557 70.1530 72.4736 73.2849 74.4438 74.7553 75.8701 76.7882 80.5798 82.4021 87.9385 88.8005 89.0353 270.3652 687.5070 688.4980 692.1492 694.3534 695.9001 698.8668 890.5272 890.9395 899.0629 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 0.701889 -0.397471 -0.394451 -0.397028 -0.819524 0.530721 0.524675 0.474433 0.464341 0.467422 -0.899743 0.477573 -0.910482 0.479253 0.475689 0.474784 -0.910360 0.466452 -0.865375 0.474815 -0.887428 0.469817 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 9.3975 9.3945 9.3970 8.8195 0.4693 0.4753 0.5256 0.5357 0.5326 8.8997 0.5224 8.9105 0.5207 0.5243 0.5252 8.9104 0.5335 8.8654 0.5252 8.8874 0.5302 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 -0.3975 -0.3945 -0.3970 -0.8195 0.5307 0.5247 0.4744 0.4643 0.4674 -0.8997 0.4776 -0.9105 0.4793 0.4757 0.4748 -0.9104 0.4665 -0.8654 0.4748 -0.8874 0.4698 3.6685 1.0104 1.0031 1.0046 1.8144 0.7366 0.7452 0.7633 0.7685 0.7911 1.6747 0.7960 1.6589 0.7982 0.7591 0.7602 1.6419 0.8072 1.6961 0.7603 1.6629 0.7637 3.6685 1.0104 1.0031 1.0046 1.8144 0.7366 0.7452 0.7633 0.7685 0.7911 1.6747 0.7960 1.6589 0.7982 0.7591 0.7602 1.6419 0.8072 1.6961 0.7603 1.6629 0.7637 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9084 0.9663 0.9588 0.7619 0.4881 0.5076 0.2426 0.2329 0.7544 0.7698 0.7194 0.6389 0.7584 0.1559 0.6087 0.7579 0.1882 0.6533 0.1541 0.7579 0.7660 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007614547 -781.663462776635 -7.42564 7.22117 -0.20447 -9.01965 8.46052 -0.55913 -6.02878 5.47041 -0.55838 0.81622 2.07468 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:.5809,.8079,.534;.3971,.3278,1.835;.6044,2.1945,.531;1.7642,.2948,.0145;-.5897,.3644,-.2937;-.6341,-.6632,-.497;-.6851,.8615,-1.1966;2.2675,1.3964,-2.4689;-2.4498,-3.6501,1.0683;-.8238,-.9625,2.7551;-.7696,1.551,-2.5091;.1669,1.8009,-2.7008;-.7035,-2.0587,-.8502;-1.0051,-2.6119,-.0767;-1.2307,2.3866,-2.3744;.1933,-2.3526,-1.0454;-1.5097,-3.495,1.204;-1.4652,-2.8582,1.9532;1.8395,2.172,-2.8481;1.958,2.8521,-2.176;-1.3223,-1.6613,3.1968;-.699,-2.0307,3.8312; 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 652.5941057444 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 2.003e-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:.5809,.8079,.534;.3971,.3278,1.835;.6044,2.1945,.531;1.7642,.2948,.0145;-.5897,.3644,-.2937;-.6341,-.6632,-.497;-.6851,.8615,-1.1966;2.2675,1.3964,-2.4689;-2.4498,-3.6501,1.0683;-.8238,-.9625,2.7551;-.7696,1.551,-2.5091;.1669,1.8009,-2.7008;-.7035,-2.0587,-.8502;-1.0051,-2.6119,-.0767;-1.2307,2.3866,-2.3744;.1933,-2.3526,-1.0454;-1.5097,-3.495,1.204;-1.4652,-2.8582,1.9532;1.8395,2.172,-2.8481;1.958,2.8521,-2.176;-1.3223,-1.6613,3.1968;-.699,-2.0307,3.8312; 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 1582 GEPOL Volume 1050.0147 GEPOL Surface-area 795.1623 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72605750 652.59410574 -1434.32016325 -2384.50611922 950.18595597 -0.06495789 -1558.65859641 776.93253891 2.00616980 46.000020944326 46.000020944326 92.000041888651 -49.234126023650 -4.184956968649 -53.419082992299 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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