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:1.083,-.0124,.309;2.2119,.7452,.0234;1.4164,-1.1308,1.0753;.1454,.7614,.9814;.527,-.5098,-.9941;-.216,-1.2373,-.9191;.1877,.2368,-1.6259;1.745,3.0484,-1.0552;-.9515,-1.3192,3.6092;-2.713,-.2969,1.0148;-.286,1.3196,-2.5219;-1.1738,1.5581,-2.2319;-1.2688,-2.2406,-.8284;-1.9041,-1.8839,-.1521;.2759,2.104,-2.3054;-.8735,-3.0145,-.4103;-.9775,-2.0151,2.9443;-.1859,-1.8638,2.4151;1.3146,3.38,-1.8506;2.0144,3.3795,-2.5125;-2.8241,-1.2503,1.0902;-2.2205,-1.5091,1.8216; 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 662.4550503626 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 2.052e-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 0.020 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:1.083,-.0124,.309;2.2119,.7452,.0234;1.4164,-1.1308,1.0753;.1454,.7614,.9814;.527,-.5098,-.9941;-.216,-1.2373,-.9191;.1877,.2368,-1.6259;1.745,3.0484,-1.0552;-.9515,-1.3192,3.6092;-2.713,-.2969,1.0148;-.286,1.3196,-2.5219;-1.1738,1.5581,-2.2319;-1.2688,-2.2406,-.8284;-1.9041,-1.8839,-.1521;.2759,2.104,-2.3054;-.8735,-3.0145,-.4103;-.9775,-2.0151,2.9443;-.1859,-1.8638,2.4151;1.3146,3.38,-1.8506;2.0144,3.3795,-2.5125;-2.8241,-1.2503,1.0902;-2.2205,-1.5091,1.8216; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1594 GEPOL Volume 1054.4945 GEPOL Surface-area 800.2111 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72548661 662.45505036 -1444.18053697 -2403.71696515 959.53642818 -0.06807692 -1558.65636166 776.93087505 2.00617122 45.999971315186 45.999971315186 91.999942630371 -49.232715685093 -4.183900891213 -53.416616576306 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 -681.7393 -681.6263 -681.5674 -531.1078 -530.6371 -530.5861 -530.5809 -530.5241 -530.2301 -192.2306 -35.6929 -34.4145 -34.3219 -31.4495 -30.7683 -30.6285 -30.4436 -30.2117 -29.9315 -17.6617 -17.3200 -16.3086 -16.2640 -16.2165 -16.1710 -15.9919 -15.9723 -15.2869 -15.0394 -13.5363 -13.1299 -13.0080 -12.8488 -12.7296 -12.4871 -12.3450 -12.3056 -12.0311 -11.9360 -11.5381 -11.3140 -10.5127 -10.4330 -10.3506 -10.3011 -10.0886 2.9729 3.4514 4.5545 4.8257 5.0664 5.7765 6.2320 7.0354 7.4775 7.5807 8.2312 8.5710 8.9009 9.2551 10.3136 10.4582 11.4277 13.0791 14.1899 15.0581 21.6829 22.3544 22.9657 23.2646 23.6139 23.9773 24.4820 25.1517 25.3651 25.5096 26.0633 26.4600 26.8751 27.1254 27.3384 28.2122 28.5294 28.7841 29.5640 29.8529 30.0992 31.0240 31.2262 31.4670 31.4837 31.6799 32.2436 32.4022 32.5074 32.6633 33.0702 33.2434 33.7286 34.0533 34.1889 34.6717 34.9019 35.5666 36.4471 36.5609 36.8049 37.1604 37.8229 38.4143 40.3957 41.2924 42.0762 45.1233 45.9982 46.1585 47.3839 47.4231 47.7358 47.8406 47.8999 48.0317 48.1192 48.1484 48.2505 48.3611 48.4748 48.6487 48.7571 48.8208 48.9639 49.0908 49.1322 49.5791 49.8781 51.9033 52.0034 52.4060 52.7945 53.4535 53.7771 55.7823 56.8688 60.4034 64.9587 65.5762 66.8421 67.3502 68.3926 68.6194 68.7230 69.6020 69.9943 72.6475 72.7258 74.5111 74.6736 75.0996 76.8064 80.3852 82.6336 87.9706 88.9614 89.0485 270.1826 687.4404 688.0843 691.8962 694.4637 695.8968 698.7027 890.5533 891.5057 899.3600 -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 0.700976 -0.394271 -0.402294 -0.398720 -0.817869 0.527020 0.527180 0.473064 0.470697 0.462593 -0.901920 0.475162 -0.903187 0.475621 0.478222 0.474704 -0.879279 0.468669 -0.868536 0.475138 -0.907234 0.464262 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 4.2990 9.3943 9.4023 9.3987 8.8179 0.4730 0.4728 0.5269 0.5293 0.5374 8.9019 0.5248 8.9032 0.5244 0.5218 0.5253 8.8793 0.5313 8.8685 0.5249 8.9072 0.5357 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 0.7010 -0.3943 -0.4023 -0.3987 -0.8179 0.5270 0.5272 0.4731 0.4707 0.4626 -0.9019 0.4752 -0.9032 0.4756 0.4782 0.4747 -0.8793 0.4687 -0.8685 0.4751 -0.9072 0.4643 3.6727 1.0050 0.9991 1.0041 1.8155 0.7424 0.7421 0.7676 0.7631 0.7723 1.6711 0.7594 1.6708 0.8019 0.7957 0.7601 1.6733 0.7839 1.6901 0.7586 1.6462 0.8088 3.6727 1.0050 0.9991 1.0041 1.8155 0.7424 0.7421 0.7676 0.7631 0.7723 1.6711 0.7594 1.6708 0.8019 0.7957 0.7601 1.6733 0.7839 1.6901 0.7586 1.6462 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9560 0.9158 0.9619 0.7611 0.4925 0.5065 0.2441 0.2311 0.7502 0.7647 0.7692 0.7588 0.6355 0.6195 0.7585 0.1813 0.1592 0.7325 0.1483 0.7603 0.6597 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 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.007919702 -781.663823259431 -10.94782 10.44507 -0.50275 -0.44705 1.57321 1.12616 -4.66209 4.43535 -0.22674 1.25396 3.18731 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:1.0847,-.0139,.3085;2.2152,.7404,.0193;1.4173,-1.1316,1.076;.1512,.7641,.982;.527,-.5102,-.9939;-.2173,-1.2365,-.9186;.1902,.2362,-1.6282;1.739,3.0434,-1.0551;-.9511,-1.3154,3.6081;-2.709,-.2984,1.0103;-.2844,1.3194,-2.5222;-1.1738,1.5529,-2.233;-1.2693,-2.2396,-.8279;-1.9049,-1.8821,-.1518;.2732,2.1061,-2.3027;-.8738,-3.013,-.4092;-.9788,-2.0133,2.9453;-.1867,-1.8656,2.4159;1.3123,3.3814,-1.8498;2.0149,3.3853,-2.5088;-2.8266,-1.2508,1.0907;-2.2226,-1.5094,1.8219; 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 662.3625568257 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 2.051e-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 0.009 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.0847,-.0139,.3085;2.2152,.7404,.0193;1.4173,-1.1316,1.076;.1512,.7641,.982;.527,-.5102,-.9939;-.2173,-1.2365,-.9186;.1902,.2362,-1.6282;1.739,3.0434,-1.0551;-.9511,-1.3154,3.6081;-2.709,-.2984,1.0103;-.2844,1.3194,-2.5222;-1.1738,1.5529,-2.233;-1.2693,-2.2396,-.8279;-1.9049,-1.8821,-.1518;.2732,2.1061,-2.3027;-.8738,-3.013,-.4092;-.9788,-2.0133,2.9453;-.1867,-1.8656,2.4159;1.3123,3.3814,-1.8498;2.0149,3.3853,-2.5088;-2.8266,-1.2508,1.0907;-2.2226,-1.5094,1.8219; 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 1592 GEPOL Volume 1054.4670 GEPOL Surface-area 800.3127 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72535526 662.36255683 -1444.08791209 -2403.51727711 959.42936502 -0.06822276 -1558.65372412 776.92836886 2.00617430 45.999969943453 45.999969943453 91.999939886907 -49.232663930840 -4.183893350222 -53.416557281062 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 -681.7410 -681.6100 -681.5665 -531.1004 -530.6354 -530.5888 -530.5818 -530.5259 -530.2264 -192.2288 -35.6896 -34.4112 -34.3176 -31.4461 -30.7683 -30.6279 -30.4433 -30.2108 -29.9305 -17.6604 -17.3172 -16.3112 -16.2617 -16.2126 -16.1711 -15.9907 -15.9695 -15.2835 -15.0363 -13.5339 -13.1277 -13.0056 -12.8459 -12.7296 -12.4876 -12.3444 -12.3038 -12.0317 -11.9335 -11.5348 -11.3133 -10.5099 -10.4327 -10.3501 -10.3012 -10.0884 2.9690 3.4504 4.5525 4.8250 5.0671 5.7741 6.2314 7.0405 7.4802 7.5860 8.2256 8.5716 8.9051 9.2521 10.3156 10.4584 11.4353 13.0829 14.1983 15.0579 21.6831 22.3513 22.9630 23.2616 23.6102 23.9732 24.4852 25.1500 25.3697 25.5124 26.0632 26.4577 26.8737 27.1254 27.3404 28.2078 28.5326 28.7824 29.5662 29.8585 30.0956 31.0186 31.2301 31.4728 31.4935 31.6733 32.2470 32.4018 32.5007 32.6661 33.0705 33.2416 33.7321 34.0487 34.1904 34.6702 34.9106 35.5644 36.4357 36.5630 36.8088 37.1610 37.8232 38.4235 40.3989 41.2981 42.0838 45.1149 46.0033 46.1736 47.3836 47.4221 47.7371 47.8419 47.8984 48.0353 48.1186 48.1473 48.2537 48.3613 48.4747 48.6476 48.7583 48.8161 48.9694 49.0919 49.1377 49.5756 49.8791 51.8923 52.0062 52.3996 52.7898 53.4453 53.7804 55.7855 56.8723 60.4173 64.9525 65.5669 66.8596 67.3284 68.3887 68.6119 68.7198 69.6024 69.9968 72.6469 72.7103 74.5143 74.6802 75.0841 76.8153 80.4027 82.6388 87.9612 88.9723 89.0431 270.1845 687.4417 688.0840 691.8952 694.4741 695.8988 698.7051 890.5568 891.5110 899.3549 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 0.700993 -0.394510 -0.402247 -0.398761 -0.817847 0.527017 0.527144 0.473083 0.470728 0.462628 -0.901906 0.475159 -0.903161 0.475586 0.478272 0.474715 -0.879250 0.468648 -0.868529 0.475149 -0.907121 0.464212 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 4.2990 9.3945 9.4022 9.3988 8.8178 0.4730 0.4729 0.5269 0.5293 0.5374 8.9019 0.5248 8.9032 0.5244 0.5217 0.5253 8.8792 0.5314 8.8685 0.5249 8.9071 0.5358 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 0.7010 -0.3945 -0.4022 -0.3988 -0.8178 0.5270 0.5271 0.4731 0.4707 0.4626 -0.9019 0.4752 -0.9032 0.4756 0.4783 0.4747 -0.8792 0.4686 -0.8685 0.4751 -0.9071 0.4642 3.6726 1.0045 0.9992 1.0041 1.8154 0.7424 0.7421 0.7676 0.7631 0.7723 1.6711 0.7594 1.6708 0.8019 0.7957 0.7601 1.6733 0.7838 1.6902 0.7586 1.6465 0.8088 3.6726 1.0045 0.9992 1.0041 1.8154 0.7424 0.7421 0.7676 0.7631 0.7723 1.6711 0.7594 1.6708 0.8019 0.7957 0.7601 1.6733 0.7838 1.6902 0.7586 1.6465 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9555 0.9160 0.9620 0.7613 0.4924 0.5063 0.2442 0.2313 0.7500 0.7647 0.7691 0.7588 0.6353 0.6193 0.7584 0.1815 0.1594 0.7326 0.1482 0.7603 0.6599 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 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.007919519 -781.663717738392 -10.96995 10.46296 -0.50699 -0.44099 1.56267 1.12168 -4.65811 4.42818 -0.22993 1.25223 3.18291 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:1.0859,-.0145,.3078;2.2151,.7421,.0194;1.4201,-1.1327,1.0739;.1512,.7612,.9822;.5278,-.5102,-.9945;-.2156,-1.2375,-.9195;.189,.2366,-1.6273;1.7387,3.0451,-1.0534;-.9524,-1.3163,3.6092;-2.7114,-.2976,1.0117;-.2848,1.3181,-2.5224;-1.1728,1.5546,-2.2314;-1.2692,-2.2388,-.8277;-1.9049,-1.8813,-.1517;.2757,2.1038,-2.3064;-.8746,-3.0128,-.4092;-.9788,-2.013,2.9451;-.187,-1.8629,2.4161;1.3107,3.3804,-1.8485;2.0128,3.3841,-2.508;-2.8262,-1.2505,1.09;-2.2227,-1.5085,1.8217; 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 662.4079079124 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 2.052e-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 0.020 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:1.0859,-.0145,.3078;2.2151,.7421,.0194;1.4201,-1.1327,1.0739;.1512,.7612,.9822;.5278,-.5102,-.9945;-.2156,-1.2375,-.9195;.189,.2366,-1.6273;1.7387,3.0451,-1.0534;-.9524,-1.3163,3.6092;-2.7114,-.2976,1.0117;-.2848,1.3181,-2.5224;-1.1728,1.5546,-2.2314;-1.2692,-2.2388,-.8277;-1.9049,-1.8813,-.1517;.2757,2.1038,-2.3064;-.8746,-3.0128,-.4092;-.9788,-2.013,2.9451;-.187,-1.8629,2.4161;1.3107,3.3804,-1.8485;2.0128,3.3841,-2.508;-2.8262,-1.2505,1.09;-2.2227,-1.5085,1.8217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1594 GEPOL Volume 1054.4513 GEPOL Surface-area 800.2434 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72546779 662.40790791 -1444.13337570 -2403.61812868 959.48475298 -0.06818035 -1558.65618223 776.93071444 2.00617140 45.999970466515 45.999970466515 91.999940933030 -49.232630020122 -4.183916973739 -53.416546993861 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 -681.7369 -681.6209 -681.5637 -531.1036 -530.6419 -530.5895 -530.5822 -530.5219 -530.2374 -192.2277 -35.6893 -34.4111 -34.3175 -31.4473 -30.7704 -30.6294 -30.4435 -30.2121 -29.9336 -17.6610 -17.3172 -16.3116 -16.2623 -16.2160 -16.1702 -15.9909 -15.9717 -15.2835 -15.0363 -13.5361 -13.1306 -13.0053 -12.8471 -12.7305 -12.4872 -12.3447 -12.3057 -12.0313 -11.9340 -11.5349 -11.3123 -10.5118 -10.4342 -10.3503 -10.3013 -10.0914 2.9702 3.4505 4.5533 4.8254 5.0669 5.7741 6.2290 7.0384 7.4799 7.5852 8.2278 8.5713 8.9047 9.2538 10.3184 10.4590 11.4385 13.0815 14.1978 15.0609 21.6788 22.3499 22.9633 23.2607 23.6085 23.9764 24.4819 25.1473 25.3659 25.5136 26.0636 26.4576 26.8730 27.1258 27.3379 28.2117 28.5321 28.7829 29.5639 29.8577 30.0963 31.0205 31.2260 31.4694 31.4896 31.6779 32.2436 32.4010 32.5011 32.6663 33.0727 33.2399 33.7301 34.0517 34.1882 34.6721 34.9067 35.5614 36.4468 36.5620 36.8078 37.1625 37.8207 38.4269 40.3951 41.2929 42.0807 45.1211 46.0040 46.1683 47.3848 47.4218 47.7356 47.8408 47.8978 48.0325 48.1161 48.1465 48.2487 48.3613 48.4756 48.6461 48.7577 48.8195 48.9680 49.0922 49.1345 49.5773 49.8806 51.8908 52.0040 52.3980 52.7903 53.4484 53.7758 55.7847 56.8713 60.4225 64.9542 65.5653 66.8575 67.3329 68.3921 68.6089 68.7134 69.6015 69.9970 72.6467 72.7182 74.5079 74.6852 75.0991 76.8317 80.4116 82.6457 87.9632 88.9681 89.0442 270.1857 687.4406 688.0824 691.8939 694.4684 695.9021 698.7075 890.5575 891.5089 899.3575 -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 0.700959 -0.394667 -0.402248 -0.398814 -0.817856 0.527039 0.527202 0.473104 0.470678 0.462658 -0.901869 0.475220 -0.903236 0.475594 0.478239 0.474712 -0.879192 0.468686 -0.868561 0.475178 -0.907080 0.464254 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 4.2990 9.3947 9.4022 9.3988 8.8179 0.4730 0.4728 0.5269 0.5293 0.5373 8.9019 0.5248 8.9032 0.5244 0.5218 0.5253 8.8792 0.5313 8.8686 0.5248 8.9071 0.5357 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 0.7010 -0.3947 -0.4022 -0.3988 -0.8179 0.5270 0.5272 0.4731 0.4707 0.4627 -0.9019 0.4752 -0.9032 0.4756 0.4782 0.4747 -0.8792 0.4687 -0.8686 0.4752 -0.9071 0.4643 3.6727 1.0043 0.9991 1.0040 1.8154 0.7423 0.7420 0.7676 0.7632 0.7722 1.6712 0.7593 1.6707 0.8019 0.7957 0.7601 1.6733 0.7837 1.6902 0.7585 1.6466 0.8088 3.6727 1.0043 0.9991 1.0040 1.8154 0.7423 0.7420 0.7676 0.7632 0.7722 1.6712 0.7593 1.6707 0.8019 0.7957 0.7601 1.6733 0.7837 1.6902 0.7585 1.6466 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9553 0.9161 0.9619 0.7616 0.4923 0.5061 0.2442 0.2314 0.7500 0.7648 0.7691 0.7588 0.6353 0.6192 0.7584 0.1816 0.1594 0.7327 0.1482 0.7603 0.6599 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 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.007919520 -781.663831892302 -10.97851 10.46879 -0.50972 -0.43203 1.55992 1.12789 -4.65125 4.42455 -0.22670 1.25831 3.19837 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:1.0876,-.0149,.3066;2.2179,.7405,.0183;1.42,-1.1332,1.0733;.1536,.7621,.9807;.5284,-.5107,-.9949;-.2161,-1.237,-.919;.1902,.2363,-1.628;1.7372,3.0443,-1.0515;-.952,-1.3143,3.6087;-2.7107,-.2967,1.0115;-.2835,1.3175,-2.5227;-1.1729,1.5511,-2.2338;-1.2697,-2.2381,-.8277;-1.9056,-1.882,-.1511;.2744,2.1043,-2.3038;-.8747,-3.0124,-.41;-.9795,-2.0117,2.9454;-.1875,-1.8633,2.4161;1.3088,3.381,-1.8458;2.0101,3.3838,-2.5062;-2.8263,-1.2495,1.0895;-2.2232,-1.5078,1.8215; 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 662.4159853543 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 2.050e-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:1.0876,-.0149,.3066;2.2179,.7405,.0183;1.42,-1.1332,1.0733;.1536,.7621,.9807;.5284,-.5107,-.9949;-.2161,-1.237,-.919;.1902,.2363,-1.628;1.7372,3.0443,-1.0515;-.952,-1.3143,3.6087;-2.7107,-.2967,1.0115;-.2835,1.3175,-2.5227;-1.1729,1.5511,-2.2338;-1.2697,-2.2381,-.8277;-1.9056,-1.882,-.1511;.2744,2.1043,-2.3038;-.8747,-3.0124,-.41;-.9795,-2.0117,2.9454;-.1875,-1.8633,2.4161;1.3088,3.381,-1.8458;2.0101,3.3838,-2.5062;-2.8263,-1.2495,1.0895;-2.2232,-1.5078,1.8215; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1593 GEPOL Volume 1054.3902 GEPOL Surface-area 800.2821 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72538953 662.41598535 -1444.14137488 -2403.63258745 959.49121257 -0.06820869 -1558.65529267 776.92990314 2.00617235 45.999969674366 45.999969674366 91.999939348731 -49.232788811466 -4.183933614905 -53.416722426371 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 -681.7388 -681.6132 -681.5632 -531.0971 -530.6383 -530.5881 -530.5804 -530.5260 -530.2293 -192.2265 -35.6877 -34.4100 -34.3154 -31.4450 -30.7705 -30.6292 -30.4438 -30.2113 -29.9321 -17.6594 -17.3150 -16.3114 -16.2618 -16.2158 -16.1705 -15.9896 -15.9700 -15.2822 -15.0349 -13.5356 -13.1293 -13.0041 -12.8466 -12.7296 -12.4867 -12.3442 -12.3054 -12.0303 -11.9331 -11.5336 -11.3100 -10.5104 -10.4336 -10.3499 -10.3021 -10.0891 2.9701 3.4506 4.5529 4.8259 5.0674 5.7742 6.2293 7.0391 7.4798 7.5863 8.2274 8.5726 8.9064 9.2561 10.3203 10.4635 11.4427 13.0801 14.1985 15.0611 21.6783 22.3522 22.9654 23.2604 23.6096 23.9769 24.4845 25.1451 25.3673 25.5123 26.0649 26.4582 26.8729 27.1259 27.3374 28.2104 28.5320 28.7838 29.5679 29.8588 30.0963 31.0175 31.2262 31.4699 31.4872 31.6803 32.2464 32.3986 32.5002 32.6675 33.0746 33.2409 33.7372 34.0514 34.1900 34.6710 34.9059 35.5600 36.4452 36.5623 36.8044 37.1646 37.8250 38.4275 40.3957 41.2934 42.0774 45.1241 46.0072 46.1644 47.3854 47.4218 47.7352 47.8403 47.8982 48.0319 48.1166 48.1473 48.2494 48.3611 48.4779 48.6469 48.7568 48.8229 48.9677 49.0926 49.1352 49.5771 49.8808 51.8897 52.0037 52.3997 52.7903 53.4477 53.7736 55.7893 56.8776 60.4289 64.9531 65.5594 66.8577 67.3388 68.4009 68.6107 68.7215 69.6039 69.9998 72.6444 72.7182 74.5061 74.6844 75.1069 76.8385 80.4154 82.6523 87.9632 88.9631 89.0486 270.1879 687.4444 688.0836 691.8950 694.4759 695.9060 698.7168 890.5589 891.5123 899.3603 -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 0.700892 -0.394758 -0.402260 -0.398884 -0.817810 0.527053 0.527190 0.473133 0.470706 0.462650 -0.901862 0.475215 -0.903270 0.475613 0.478306 0.474694 -0.879178 0.468656 -0.868521 0.475176 -0.907000 0.464258 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 4.2991 9.3948 9.4023 9.3989 8.8178 0.4729 0.4728 0.5269 0.5293 0.5374 8.9019 0.5248 8.9033 0.5244 0.5217 0.5253 8.8792 0.5313 8.8685 0.5248 8.9070 0.5357 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 0.7009 -0.3948 -0.4023 -0.3989 -0.8178 0.5271 0.5272 0.4731 0.4707 0.4626 -0.9019 0.4752 -0.9033 0.4756 0.4783 0.4747 -0.8792 0.4687 -0.8685 0.4752 -0.9070 0.4643 3.6728 1.0043 0.9991 1.0039 1.8154 0.7423 0.7420 0.7676 0.7631 0.7722 1.6712 0.7593 1.6706 0.8019 0.7956 0.7601 1.6733 0.7837 1.6903 0.7585 1.6467 0.8088 3.6728 1.0043 0.9991 1.0039 1.8154 0.7423 0.7420 0.7676 0.7631 0.7722 1.6712 0.7593 1.6706 0.8019 0.7956 0.7601 1.6733 0.7837 1.6903 0.7585 1.6467 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9552 0.9162 0.9618 0.7619 0.4923 0.5059 0.2442 0.2316 0.7500 0.7647 0.7691 0.7588 0.6351 0.6191 0.7585 0.1817 0.1595 0.7328 0.1481 0.7603 0.6599 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 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.007919682 -781.663757087126 -10.99429 10.47927 -0.51502 -0.43213 1.55593 1.12380 -4.64295 4.41582 -0.22713 1.25688 3.19474 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:1.0916,-.0165,.3038;2.2223,.7378,.0133;1.4244,-1.1346,1.0706;.1599,.7621,.9795;.5299,-.5123,-.9962;-.2158,-1.2376,-.9191;.1921,.2348,-1.6301;1.7291,3.0403,-1.0464;-.9529,-1.3108,3.6078;-2.7088,-.2952,1.0081;-.2827,1.3146,-2.5237;-1.1724,1.5465,-2.2339;-1.2703,-2.2372,-.8267;-1.9065,-1.8789,-.1513;.274,2.1024,-2.3048;-.8763,-3.0107,-.4068;-.981,-2.0091,2.9454;-.1885,-1.8624,2.4163;1.3031,3.3801,-1.8407;2.0072,3.3886,-2.4981;-2.8275,-1.2474,1.089;-2.2244,-1.5052,1.8212; 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 662.4324171680 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 2.049e-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 0.021 sec Total time needed 0.044 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:1.0916,-.0165,.3038;2.2223,.7378,.0133;1.4244,-1.1346,1.0706;.1599,.7621,.9795;.5299,-.5123,-.9962;-.2158,-1.2376,-.9191;.1921,.2348,-1.6301;1.7291,3.0403,-1.0464;-.9529,-1.3108,3.6078;-2.7088,-.2952,1.0081;-.2827,1.3146,-2.5237;-1.1724,1.5465,-2.2339;-1.2703,-2.2372,-.8267;-1.9065,-1.8789,-.1513;.274,2.1024,-2.3048;-.8763,-3.0107,-.4068;-.981,-2.0091,2.9454;-.1885,-1.8624,2.4163;1.3031,3.3801,-1.8407;2.0072,3.3886,-2.4981;-2.8275,-1.2474,1.089;-2.2244,-1.5052,1.8212; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1594 GEPOL Volume 1054.3406 GEPOL Surface-area 800.2778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72537209 662.43241717 -1444.15778925 -2403.65937278 959.50158353 -0.06830325 -1558.65504643 776.92967435 2.00617263 45.999968537990 45.999968537990 91.999937075980 -49.232688526058 -4.183944797108 -53.416633323166 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 -681.7302 -681.6170 -681.5594 -531.0948 -530.6412 -530.5934 -530.5821 -530.5237 -530.2350 -192.2236 -35.6844 -34.4064 -34.3125 -31.4433 -30.7725 -30.6299 -30.4441 -30.2119 -29.9335 -17.6580 -17.3122 -16.3140 -16.2605 -16.2160 -16.1696 -15.9882 -15.9707 -15.2798 -15.0321 -13.5359 -13.1307 -13.0014 -12.8458 -12.7289 -12.4878 -12.3439 -12.3061 -12.0297 -11.9318 -11.5311 -11.3090 -10.5102 -10.4347 -10.3502 -10.3020 -10.0910 2.9667 3.4502 4.5519 4.8262 5.0687 5.7727 6.2271 7.0393 7.4822 7.5915 8.2265 8.5722 8.9088 9.2556 10.3228 10.4656 11.4512 13.0817 14.2059 15.0638 21.6730 22.3472 22.9642 23.2572 23.6067 23.9791 24.4859 25.1416 25.3687 25.5142 26.0636 26.4554 26.8717 27.1256 27.3350 28.2102 28.5315 28.7844 29.5691 29.8637 30.0939 31.0131 31.2283 31.4696 31.4925 31.6787 32.2466 32.4005 32.4946 32.6703 33.0750 33.2406 33.7405 34.0492 34.1906 34.6726 34.9067 35.5551 36.4466 36.5632 36.8044 37.1683 37.8258 38.4422 40.3927 41.2923 42.0803 45.1226 46.0128 46.1713 47.3874 47.4207 47.7341 47.8400 47.8979 48.0313 48.1147 48.1459 48.2477 48.3611 48.4779 48.6443 48.7541 48.8238 48.9698 49.0934 49.1368 49.5741 49.8796 51.8754 52.0047 52.3966 52.7867 53.4447 53.7694 55.7979 56.8817 60.4449 64.9529 65.5439 66.8663 67.3321 68.3946 68.6050 68.7114 69.6052 70.0020 72.6411 72.7167 74.5089 74.6942 75.1077 76.8508 80.4276 82.6639 87.9580 88.9632 89.0489 270.1900 687.4460 688.0799 691.8924 694.4791 695.9102 698.7217 890.5636 891.5165 899.3613 -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 0.700870 -0.395026 -0.402272 -0.399027 -0.817797 0.527048 0.527204 0.473167 0.470720 0.462683 -0.901817 0.475273 -0.903274 0.475599 0.478366 0.474706 -0.879059 0.468669 -0.868543 0.475209 -0.906966 0.464266 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 4.2991 9.3950 9.4023 9.3990 8.8178 0.4730 0.4728 0.5268 0.5293 0.5373 8.9018 0.5247 8.9033 0.5244 0.5216 0.5253 8.8791 0.5313 8.8685 0.5248 8.9070 0.5357 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 0.7009 -0.3950 -0.4023 -0.3990 -0.8178 0.5270 0.5272 0.4732 0.4707 0.4627 -0.9018 0.4753 -0.9033 0.4756 0.4784 0.4747 -0.8791 0.4687 -0.8685 0.4752 -0.9070 0.4643 3.6728 1.0039 0.9990 1.0037 1.8154 0.7422 0.7419 0.7676 0.7631 0.7722 1.6713 0.7593 1.6706 0.8019 0.7956 0.7601 1.6735 0.7836 1.6903 0.7585 1.6468 0.8088 3.6728 1.0039 0.9990 1.0037 1.8154 0.7422 0.7419 0.7676 0.7631 0.7722 1.6713 0.7593 1.6706 0.8019 0.7956 0.7601 1.6735 0.7836 1.6903 0.7585 1.6468 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9547 0.9165 0.9616 0.7623 0.4921 0.5055 0.2443 0.2319 0.7498 0.7647 0.7691 0.7587 0.6349 0.6190 0.7584 0.1819 0.1597 0.7330 0.1481 0.7603 0.6599 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 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.007921420 -781.663758699092 -11.03209 10.51017 -0.52192 -0.41837 1.54683 1.12846 -4.61816 4.39528 -0.22288 1.26313 3.21063 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:1.0916,-.0165,.3038;2.2223,.7378,.0133;1.4244,-1.1346,1.0706;.1599,.7621,.9795;.5299,-.5123,-.9962;-.2158,-1.2376,-.9191;.1921,.2348,-1.6301;1.7291,3.0403,-1.0464;-.9529,-1.3108,3.6078;-2.7088,-.2952,1.0081;-.2827,1.3146,-2.5237;-1.1724,1.5465,-2.2339;-1.2703,-2.2372,-.8267;-1.9065,-1.8789,-.1513;.274,2.1024,-2.3048;-.8763,-3.0107,-.4068;-.981,-2.0091,2.9454;-.1885,-1.8624,2.4163;1.3031,3.3801,-1.8407;2.0072,3.3886,-2.4981;-2.8275,-1.2474,1.089;-2.2244,-1.5052,1.8212; 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 662.4324171680 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 2.049e-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 0.019 sec Total time needed 0.029 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:1.0916,-.0165,.3038;2.2223,.7378,.0133;1.4244,-1.1346,1.0706;.1599,.7621,.9795;.5299,-.5123,-.9962;-.2158,-1.2376,-.9191;.1921,.2348,-1.6301;1.7291,3.0403,-1.0464;-.9529,-1.3108,3.6078;-2.7088,-.2952,1.0081;-.2827,1.3146,-2.5237;-1.1724,1.5465,-2.2339;-1.2703,-2.2372,-.8267;-1.9065,-1.8789,-.1513;.274,2.1024,-2.3048;-.8763,-3.0107,-.4068;-.981,-2.0091,2.9454;-.1885,-1.8624,2.4163;1.3031,3.3801,-1.8407;2.0072,3.3886,-2.4981;-2.8275,-1.2474,1.089;-2.2244,-1.5052,1.8212; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1594 GEPOL Volume 1054.3406 GEPOL Surface-area 800.2778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72540033 662.43241717 -1444.15781749 -2403.65985802 959.50204053 -0.06830795 -1558.65519050 776.92979018 2.00617251 45.999968549821 45.999968549821 91.999937099642 -49.232646359293 -4.183944790879 -53.416591150172 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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40.3922 41.2920 42.0800 45.1226 46.0127 46.1714 47.3873 47.4210 47.7342 47.8395 47.8977 48.0313 48.1148 48.1460 48.2477 48.3604 48.4778 48.6444 48.7541 48.8241 48.9699 49.0933 49.1370 49.5738 49.8794 51.8753 52.0044 52.3966 52.7868 53.4447 53.7695 55.7980 56.8818 60.4449 64.9527 65.5431 66.8661 67.3326 68.3949 68.6051 68.7117 69.6055 70.0023 72.6404 72.7165 74.5090 74.6944 75.1081 76.8506 80.4271 82.6637 87.9581 88.9643 89.0484 270.1906 687.4463 688.0794 691.8917 694.4801 695.9114 698.7198 890.5612 891.5177 899.3604 -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 0.700895 -0.395097 -0.402290 -0.399076 -0.817812 0.527047 0.527230 0.473209 0.470730 0.462683 -0.901807 0.475294 -0.903282 0.475609 0.478355 0.474692 -0.879026 0.468654 -0.868568 0.475222 -0.906930 0.464268 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 4.2991 9.3951 9.4023 9.3991 8.8178 0.4730 0.4728 0.5268 0.5293 0.5373 8.9018 0.5247 8.9033 0.5244 0.5216 0.5253 8.8790 0.5313 8.8686 0.5248 8.9069 0.5357 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 0.7009 -0.3951 -0.4023 -0.3991 -0.8178 0.5270 0.5272 0.4732 0.4707 0.4627 -0.9018 0.4753 -0.9033 0.4756 0.4784 0.4747 -0.8790 0.4687 -0.8686 0.4752 -0.9069 0.4643 3.6728 1.0038 0.9989 1.0036 1.8154 0.7422 0.7418 0.7676 0.7631 0.7722 1.6714 0.7592 1.6706 0.8019 0.7956 0.7601 1.6735 0.7836 1.6903 0.7585 1.6469 0.8088 3.6728 1.0038 0.9989 1.0036 1.8154 0.7422 0.7418 0.7676 0.7631 0.7722 1.6714 0.7592 1.6706 0.8019 0.7956 0.7601 1.6735 0.7836 1.6903 0.7585 1.6469 0.8088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9546 0.9166 0.9615 0.7624 0.4921 0.5053 0.2443 0.2320 0.7498 0.7647 0.7691 0.7587 0.6349 0.6189 0.7585 0.1819 0.1597 0.7331 0.1481 0.7603 0.6599 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 12 13 12 15 13 20 14 18 16 17 16 21 18 19 20 21 -0.007921420 -781.663786938570 -11.03209 10.50964 -0.52245 -0.41837 1.54697 1.12861 -4.61816 4.39511 -0.22305 1.26351 3.21158