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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8215,-1.9031,-.7152;-2.1267,-1.6492,-1.124;-.6807,-1.5539,.6387;-.5075,-3.2441,-.8791;.0944,-1.1003,-1.576;1.1095,-1.273,-1.47;-.076,-.0534,-1.6704;.9882,.8904,2.3558;-3.18,.6521,-1.133;2.7435,-.047,1.3263;-.28,1.3171,-1.8633;-1.1937,1.4959,-1.5568;2.5631,-1.5001,-1.3773;2.6872,-2.4319,-1.1653;.3183,1.8338,-1.2635;2.9245,-1.0006,-.5965;-2.8399,1.5226,-.8939;-3.4674,2.1527,-1.2663;1.3981,.0011,2.3749;.7626,-.5559,1.9114;3.5076,-.19,.7166;3.8118,.6883,.4664;1.3528,2.7046,-.2607;2.0959,2.1053,-.1428;.9005,2.6981,.6097;-2.2853,1.287,1.8226;-2.5389,1.4314,.891;-2.0088,.3648,1.851;.1104,2.4214,2.1388;-.8126,2.0762,2.0432;.0975,3.0464,2.8702; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.3225738041 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 1.915e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.047 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8215,-1.9031,-.7152;-2.1267,-1.6492,-1.124;-.6807,-1.5539,.6387;-.5075,-3.2441,-.8791;.0944,-1.1003,-1.576;1.1095,-1.273,-1.47;-.076,-.0534,-1.6704;.9882,.8904,2.3558;-3.18,.6521,-1.133;2.7435,-.047,1.3263;-.28,1.3171,-1.8633;-1.1937,1.4959,-1.5568;2.5631,-1.5001,-1.3773;2.6872,-2.4319,-1.1653;.3183,1.8338,-1.2635;2.9245,-1.0006,-.5965;-2.8399,1.5226,-.8939;-3.4674,2.1527,-1.2663;1.3981,.0011,2.3749;.7626,-.5559,1.9114;3.5076,-.19,.7166;3.8118,.6883,.4664;1.3528,2.7046,-.2607;2.0959,2.1053,-.1428;.9005,2.6981,.6097;-2.2853,1.287,1.8226;-2.5389,1.4314,.891;-2.0088,.3648,1.851;.1104,2.4214,2.1388;-.8126,2.0762,2.0432;.0975,3.0464,2.8702; 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 2217 GEPOL Volume 1386.1399 GEPOL Surface-area 1028.0328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60364190 1072.32257380 -2082.92621571 -3536.85167237 1453.92545667 -0.09392032 -2014.93635271 1004.33271080 2.00624388 61.000031597391 61.000031597391 122.000063194782 -64.267644621602 -5.530583833993 -69.798228455594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6941 -681.5828 -681.5227 -530.9665 -530.8827 -530.4472 -530.4028 -530.2926 -530.2918 -530.2020 -530.1685 -530.1250 -192.1805 -35.6317 -34.3159 -34.2989 -31.2476 -30.9214 -30.5941 -30.5034 -30.2956 -30.1283 -29.9944 -29.7885 -29.7200 -17.6464 -17.2101 -16.6049 -16.3247 -16.2355 -16.1843 -16.1556 -16.0654 -16.0000 -15.9543 -15.7154 -15.2517 -14.9740 -13.6015 -13.3947 -13.2249 -12.9759 -12.8794 -12.7612 -12.4886 -12.2927 -12.1778 -12.0472 -11.9356 -11.7604 -11.5384 -11.4889 -11.1997 -10.6710 -10.3609 -10.3000 -10.1903 -10.1631 -10.0997 -10.0691 -9.9800 2.4684 3.2387 3.9753 4.2829 4.7909 5.6691 5.7431 5.9449 6.8386 6.9751 7.5358 7.7322 8.0036 8.2610 8.4569 8.8788 9.0152 9.5262 9.7135 9.9454 10.4992 10.8853 11.8291 12.9126 13.9412 14.8960 21.3174 22.4159 22.5979 22.9970 23.3290 23.3828 23.6710 23.8840 24.1876 24.5193 24.9144 25.0676 25.2641 25.6133 26.0331 26.3845 26.6814 27.0973 27.1576 27.2783 27.7131 27.9850 28.3460 28.7518 29.0896 29.3143 29.8057 30.2137 30.3663 30.6532 30.9762 31.1736 31.5168 31.6680 31.9956 32.2147 32.3246 32.5620 32.6753 32.8184 33.0467 33.2308 33.4810 33.5868 33.8824 34.0537 34.5504 35.0334 35.1816 35.3402 36.0389 36.5106 37.0782 37.3272 37.4373 37.9475 38.6845 39.0474 40.1305 41.2393 42.1955 42.9783 45.0851 46.1460 46.7173 47.3066 47.4222 47.5357 47.7235 47.9734 48.0635 48.1027 48.1261 48.1920 48.2813 48.3587 48.3724 48.3803 48.4665 48.5036 48.6009 48.6450 48.6916 48.7446 48.8144 49.0284 49.1394 49.2533 49.4550 49.6697 50.3280 51.0610 51.5956 52.0155 52.4261 52.6525 52.7423 53.2431 53.6246 54.2609 54.2854 54.9630 55.2899 56.7041 60.8939 64.8400 66.5706 67.0323 67.6239 68.2364 68.3839 68.7233 69.2866 69.6469 69.7595 70.1300 71.7383 72.6102 74.1301 74.4509 74.6502 75.0311 75.6946 75.7977 76.0584 77.9005 81.2976 82.6274 87.9544 89.0050 89.0681 270.4955 687.1516 688.9106 689.7099 693.4897 693.7165 695.0809 696.0224 696.9988 699.1126 890.3006 891.2030 899.0275 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706477 -0.398823 -0.405083 -0.394430 -0.824133 0.526725 0.527523 0.463041 0.481828 0.467005 -0.944708 0.474338 -0.911300 0.472666 0.472131 0.476621 -0.850114 0.487613 -0.921835 0.453500 -0.916228 0.467542 -0.911405 0.457115 0.469459 -0.904917 0.469179 0.460093 -0.899612 0.476113 0.473618 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2935 9.3988 9.4051 9.3944 8.8241 0.4733 0.4725 0.5370 0.5182 0.5330 8.9447 0.5257 8.9113 0.5273 0.5279 0.5234 8.8501 0.5124 8.9218 0.5465 8.9162 0.5325 8.9114 0.5429 0.5305 8.9049 0.5308 0.5399 8.8996 0.5239 0.5264 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.3988 -0.4051 -0.3944 -0.8241 0.5267 0.5275 0.4630 0.4818 0.4670 -0.9447 0.4743 -0.9113 0.4727 0.4721 0.4766 -0.8501 0.4876 -0.9218 0.4535 -0.9162 0.4675 -0.9114 0.4571 0.4695 -0.9049 0.4692 0.4601 -0.8996 0.4761 0.4736 3.6585 0.9980 1.0024 1.0020 1.8005 0.7425 0.7383 0.8106 0.7585 0.8084 1.6229 0.7961 1.6557 0.7617 0.8064 0.8011 1.7567 0.7477 1.6231 0.7983 1.6357 0.7676 1.6401 0.7841 0.8028 1.6469 0.7995 0.7800 1.6940 0.7973 0.7613 3.6585 0.9980 1.0024 1.0020 1.8005 0.7425 0.7383 0.8106 0.7585 0.8084 1.6229 0.7961 1.6557 0.7617 0.8064 0.8011 1.7567 0.7477 1.6231 0.7983 1.6357 0.7676 1.6401 0.7841 0.8028 1.6469 0.7995 0.7800 1.6940 0.7973 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9455 0.9004 0.9700 0.7810 0.5025 0.4601 0.2325 0.2716 0.6724 0.1365 0.7370 0.1643 0.6424 0.6642 0.6272 0.1295 0.7603 0.6172 0.1775 0.1820 0.7459 0.1191 0.7456 0.7628 0.7621 0.6657 0.1352 0.6809 0.7622 0.1702 0.6239 0.7584 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 16 26 18 19 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.012875151 -1010.514216917649 9.10020 -9.66693 -0.56673 22.20456 -18.80736 3.39721 6.34863 -5.48443 0.86420 3.55092 9.02573 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8196,-1.9026,-.714;-2.1258,-1.6513,-1.1223;-.6793,-1.552,.6402;-.5034,-3.2439,-.8772;.0947,-1.0995,-1.5755;1.1098,-1.2729,-1.4693;-.0756,-.0527,-1.6693;.9902,.8917,2.3516;-3.1877,.6553,-1.1338;2.7454,-.0538,1.3283;-.2806,1.3171,-1.8635;-1.1942,1.4961,-1.5573;2.5637,-1.4996,-1.3766;2.6897,-2.4314,-1.1656;.3167,1.8354,-1.2643;2.9255,-1.0008,-.5952;-2.8406,1.5222,-.8938;-3.4651,2.1567,-1.2626;1.3967,.001,2.3737;.7628,-.5563,1.9086;3.5089,-.1921,.7177;3.8061,.6882,.4685;1.352,2.706,-.2606;2.0971,2.1077,-.1474;.903,2.6952,.6111;-2.2866,1.2864,1.8223;-2.5401,1.4315,.8908;-2.0119,.3637,1.8497;.1104,2.42,2.1376;-.8127,2.0751,2.0423;.0974,3.0463,2.8682; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.3670591111 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 1.913e-02 Time for diagonalization 0.016 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 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8196,-1.9026,-.714;-2.1258,-1.6513,-1.1223;-.6793,-1.552,.6402;-.5034,-3.2439,-.8772;.0947,-1.0995,-1.5755;1.1098,-1.2729,-1.4693;-.0756,-.0527,-1.6693;.9902,.8917,2.3516;-3.1877,.6553,-1.1338;2.7454,-.0538,1.3283;-.2806,1.3171,-1.8635;-1.1942,1.4961,-1.5573;2.5637,-1.4996,-1.3766;2.6897,-2.4314,-1.1656;.3167,1.8354,-1.2643;2.9255,-1.0008,-.5952;-2.8406,1.5222,-.8938;-3.4651,2.1567,-1.2626;1.3967,.001,2.3737;.7628,-.5563,1.9086;3.5089,-.1921,.7177;3.8061,.6882,.4685;1.352,2.706,-.2606;2.0971,2.1077,-.1474;.903,2.6952,.6111;-2.2866,1.2864,1.8223;-2.5401,1.4315,.8908;-2.0119,.3637,1.8497;.1104,2.42,2.1376;-.8127,2.0751,2.0423;.0974,3.0463,2.8682; 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 2218 GEPOL Volume 1386.1900 GEPOL Surface-area 1028.2273 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60361578 1072.36705911 -2082.97067489 -3536.94320291 1453.97252803 -0.09400895 -2014.93832000 1004.33470422 2.00624185 61.000034044087 61.000034044087 122.000068088174 -64.268034610097 -5.530610211169 -69.798644821266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-16.1579 -16.0673 -16.0000 -15.9544 -15.7175 -15.2479 -14.9690 -13.6034 -13.3962 -13.2278 -12.9753 -12.8780 -12.7593 -12.4874 -12.2925 -12.1773 -12.0439 -11.9353 -11.7630 -11.5374 -11.4871 -11.2026 -10.6712 -10.3617 -10.3016 -10.1929 -10.1633 -10.1033 -10.0683 -9.9765 2.4694 3.2383 3.9780 4.2827 4.7927 5.6720 5.7434 5.9477 6.8366 6.9791 7.5362 7.7339 7.9992 8.2665 8.4550 8.8951 9.0226 9.5264 9.7174 9.9484 10.4967 10.8865 11.8330 12.9066 13.9320 14.8848 21.3164 22.4150 22.5976 22.9982 23.3168 23.3864 23.6692 23.8783 24.1852 24.5215 24.9127 25.0685 25.2647 25.6151 26.0338 26.3885 26.6925 27.0988 27.1595 27.2932 27.7203 27.9841 28.3458 28.7562 29.0876 29.3201 29.8047 30.2177 30.3666 30.6598 30.9787 31.1740 31.5305 31.6648 32.0030 32.2189 32.3195 32.5628 32.6741 32.8175 33.0521 33.2242 33.4823 33.5765 33.8820 34.0567 34.5541 35.0329 35.1798 35.3451 36.0468 36.5078 37.0791 37.3253 37.4389 37.9433 38.6430 39.0497 40.1210 41.2453 42.1912 42.9881 45.0766 46.1374 46.7056 47.3110 47.4205 47.5374 47.7179 47.9712 48.0619 48.1084 48.1250 48.1941 48.2780 48.3559 48.3637 48.3765 48.4630 48.4985 48.5976 48.6474 48.6903 48.7414 48.8139 49.0204 49.1310 49.2485 49.4535 49.6690 50.3314 51.0622 51.5923 52.0270 52.4213 52.6546 52.7427 53.2417 53.6206 54.2623 54.2853 54.9674 55.2920 56.7041 60.9027 64.8529 66.5616 67.0124 67.6267 68.2572 68.4085 68.7285 69.2800 69.6399 69.7581 70.1313 71.7353 72.6278 74.1388 74.4620 74.6862 75.0457 75.7224 75.8045 76.0644 77.8912 81.2961 82.6300 87.9370 88.9895 89.0610 270.4819 687.1561 688.9199 689.7158 693.5020 693.7229 695.0807 696.0280 696.9948 699.1129 890.2911 891.1956 899.0150 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706883 -0.398975 -0.405314 -0.394842 -0.823917 0.526804 0.527582 0.463092 0.481939 0.466875 -0.944655 0.474410 -0.911330 0.472623 0.472117 0.476663 -0.849982 0.487526 -0.922098 0.453460 -0.916178 0.467606 -0.911489 0.457176 0.469505 -0.904977 0.469171 0.460051 -0.899546 0.476133 0.473687 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2931 9.3990 9.4053 9.3948 8.8239 0.4732 0.4724 0.5369 0.5181 0.5331 8.9447 0.5256 8.9113 0.5274 0.5279 0.5233 8.8500 0.5125 8.9221 0.5465 8.9162 0.5324 8.9115 0.5428 0.5305 8.9050 0.5308 0.5399 8.8995 0.5239 0.5263 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7069 -0.3990 -0.4053 -0.3948 -0.8239 0.5268 0.5276 0.4631 0.4819 0.4669 -0.9447 0.4744 -0.9113 0.4726 0.4721 0.4767 -0.8500 0.4875 -0.9221 0.4535 -0.9162 0.4676 -0.9115 0.4572 0.4695 -0.9050 0.4692 0.4601 -0.8995 0.4761 0.4737 3.6580 0.9977 1.0023 1.0015 1.8009 0.7424 0.7382 0.8106 0.7583 0.8086 1.6230 0.7960 1.6556 0.7618 0.8065 0.8010 1.7569 0.7477 1.6227 0.7984 1.6359 0.7676 1.6400 0.7839 0.8027 1.6468 0.7995 0.7801 1.6942 0.7973 0.7613 3.6580 0.9977 1.0023 1.0015 1.8009 0.7424 0.7382 0.8106 0.7583 0.8086 1.6230 0.7960 1.6556 0.7618 0.8065 0.8010 1.7569 0.7477 1.6227 0.7984 1.6359 0.7676 1.6400 0.7839 0.8027 1.6468 0.7995 0.7801 1.6942 0.7973 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9457 0.8998 0.9694 0.7814 0.5025 0.4601 0.2325 0.2716 0.6722 0.1365 0.7372 0.1643 0.6427 0.6643 0.6274 0.1294 0.7603 0.6171 0.1774 0.1821 0.7460 0.1191 0.7453 0.7627 0.7622 0.6655 0.1353 0.6809 0.7623 0.1701 0.6240 0.7583 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 16 26 18 19 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.012875580 -1010.514201942274 9.08218 -9.65176 -0.56958 22.20712 -18.80187 3.40525 6.33136 -5.47573 0.85563 3.55700 9.04117 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8163,-1.9019,-.7121;-2.1235,-1.6522,-1.1188;-.6759,-1.5511,.6427;-.4985,-3.2436,-.8756;.096,-1.0979,-1.574;1.1113,-1.2721,-1.4681;-.0749,-.0511,-1.6673;.9871,.891,2.3511;-3.1919,.6597,-1.1332;2.7438,-.0572,1.325;-.2821,1.3178,-1.863;-1.1953,1.4973,-1.5558;2.5653,-1.4994,-1.3763;2.6919,-2.431,-1.1652;.3153,1.8367,-1.2647;2.9273,-1.001,-.5944;-2.8436,1.5254,-.8921;-3.4679,2.1599,-1.2605;1.3962,.0016,2.369;.7635,-.5589,1.9066;3.5105,-.1979,.7201;3.8083,.6822,.4725;1.3533,2.7085,-.2625;2.0971,2.1088,-.1477;.9012,2.6969,.6075;-2.2892,1.2856,1.8223;-2.5437,1.4306,.891;-2.0147,.3628,1.8484;.1106,2.4188,2.1334;-.8125,2.0736,2.0396;.0982,3.0447,2.8645; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.4055429868 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 1.912e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8163,-1.9019,-.7121;-2.1235,-1.6522,-1.1188;-.6759,-1.5511,.6427;-.4985,-3.2436,-.8756;.096,-1.0979,-1.574;1.1113,-1.2721,-1.4681;-.0749,-.0511,-1.6673;.9871,.891,2.3511;-3.1919,.6597,-1.1332;2.7438,-.0572,1.325;-.2821,1.3178,-1.863;-1.1953,1.4973,-1.5558;2.5653,-1.4994,-1.3763;2.6919,-2.431,-1.1652;.3153,1.8367,-1.2647;2.9273,-1.001,-.5944;-2.8436,1.5254,-.8921;-3.4679,2.1599,-1.2605;1.3962,.0016,2.369;.7635,-.5589,1.9066;3.5105,-.1979,.7201;3.8083,.6822,.4725;1.3533,2.7085,-.2625;2.0971,2.1088,-.1477;.9012,2.6969,.6075;-2.2892,1.2856,1.8223;-2.5437,1.4306,.891;-2.0147,.3628,1.8484;.1106,2.4188,2.1334;-.8125,2.0736,2.0396;.0982,3.0447,2.8645; 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 2220 GEPOL Volume 1386.2378 GEPOL Surface-area 1028.3491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60363246 1072.40554299 -2083.00917545 -3537.01726111 1454.00808566 -0.09407708 -2014.93991726 1004.33628480 2.00624029 61.000034248393 61.000034248393 122.000068496787 -64.268332990296 -5.530643099532 -69.798976089828 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6956 -681.5772 -681.5189 -530.9611 -530.8897 -530.4448 -530.4093 -530.3010 -530.2863 -530.1964 -530.1657 -530.1159 -192.1863 -35.6209 -34.3082 -34.2911 -31.2536 -30.9310 -30.5975 -30.5098 -30.2975 -30.1256 -30.0012 -29.7926 -29.7240 -17.6457 -17.2182 -16.6017 -16.3259 -16.2312 -16.1873 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47.7114 47.9723 48.0596 48.1105 48.1236 48.1901 48.2724 48.3486 48.3614 48.3740 48.4617 48.4948 48.5951 48.6477 48.6905 48.7426 48.8148 49.0136 49.1288 49.2482 49.4560 49.6698 50.3323 51.0555 51.5881 52.0395 52.4165 52.6504 52.7389 53.2345 53.6163 54.2704 54.2902 54.9606 55.2877 56.7043 60.9165 64.8622 66.5482 66.9894 67.6432 68.2763 68.4134 68.7264 69.2955 69.6257 69.7586 70.1332 71.7154 72.6369 74.1524 74.4791 74.7326 75.0704 75.7022 75.7965 76.0730 77.8806 81.2872 82.6329 87.9118 88.9681 89.0555 270.4671 687.1561 688.9175 689.7328 693.5075 693.7289 695.0921 696.0491 696.9977 699.1120 890.2778 891.1798 898.9948 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707446 -0.399127 -0.405689 -0.395447 -0.823581 0.526904 0.527707 0.463195 0.481954 0.466919 -0.944380 0.474461 -0.911401 0.472561 0.472076 0.476685 -0.849889 0.487483 -0.922492 0.453510 -0.916114 0.467483 -0.911617 0.457282 0.469489 -0.905054 0.469135 0.459968 -0.899383 0.476148 0.473768 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2926 9.3991 9.4057 9.3954 8.8236 0.4731 0.4723 0.5368 0.5180 0.5331 8.9444 0.5255 8.9114 0.5274 0.5279 0.5233 8.8499 0.5125 8.9225 0.5465 8.9161 0.5325 8.9116 0.5427 0.5305 8.9051 0.5309 0.5400 8.8994 0.5239 0.5262 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7074 -0.3991 -0.4057 -0.3954 -0.8236 0.5269 0.5277 0.4632 0.4820 0.4669 -0.9444 0.4745 -0.9114 0.4726 0.4721 0.4767 -0.8499 0.4875 -0.9225 0.4535 -0.9161 0.4675 -0.9116 0.4573 0.4695 -0.9051 0.4691 0.4600 -0.8994 0.4761 0.4738 3.6573 0.9975 1.0019 1.0008 1.8014 0.7423 0.7381 0.8106 0.7581 0.8086 1.6234 0.7960 1.6556 0.7618 0.8065 0.8009 1.7570 0.7477 1.6222 0.7986 1.6360 0.7676 1.6398 0.7837 0.8028 1.6466 0.7995 0.7802 1.6946 0.7973 0.7612 3.6573 0.9975 1.0019 1.0008 1.8014 0.7423 0.7381 0.8106 0.7581 0.8086 1.6234 0.7960 1.6556 0.7618 0.8065 0.8009 1.7570 0.7477 1.6222 0.7986 1.6360 0.7676 1.6398 0.7837 0.8028 1.6466 0.7995 0.7802 1.6946 0.7973 0.7612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9458 0.8988 0.9686 0.7823 0.5023 0.4599 0.2325 0.2716 0.6719 0.1367 0.7375 0.1644 0.6426 0.6645 0.6276 0.1291 0.7604 0.6168 0.1772 0.1824 0.7460 0.1192 0.7448 0.7630 0.7624 0.6655 0.1353 0.6808 0.7624 0.1699 0.6242 0.7582 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 16 26 18 19 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.012876339 -1010.514215138040 9.04617 -9.62750 -0.58133 22.20216 -18.79596 3.40620 6.31324 -5.45834 0.85490 3.55964 9.04788 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8163,-1.9019,-.7121;-2.1235,-1.6522,-1.1188;-.6759,-1.5511,.6427;-.4985,-3.2436,-.8756;.096,-1.0979,-1.574;1.1113,-1.2721,-1.4681;-.0749,-.0511,-1.6673;.9871,.891,2.3511;-3.1919,.6597,-1.1332;2.7438,-.0572,1.325;-.2821,1.3178,-1.863;-1.1953,1.4973,-1.5558;2.5653,-1.4994,-1.3763;2.6919,-2.431,-1.1652;.3153,1.8367,-1.2647;2.9273,-1.001,-.5944;-2.8436,1.5254,-.8921;-3.4679,2.1599,-1.2605;1.3962,.0016,2.369;.7635,-.5589,1.9066;3.5105,-.1979,.7201;3.8083,.6822,.4725;1.3533,2.7085,-.2625;2.0971,2.1088,-.1477;.9012,2.6969,.6075;-2.2892,1.2856,1.8223;-2.5437,1.4306,.891;-2.0147,.3628,1.8484;.1106,2.4188,2.1334;-.8125,2.0736,2.0396;.0982,3.0447,2.8645; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.4055429868 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 1.912e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8163,-1.9019,-.7121;-2.1235,-1.6522,-1.1188;-.6759,-1.5511,.6427;-.4985,-3.2436,-.8756;.096,-1.0979,-1.574;1.1113,-1.2721,-1.4681;-.0749,-.0511,-1.6673;.9871,.891,2.3511;-3.1919,.6597,-1.1332;2.7438,-.0572,1.325;-.2821,1.3178,-1.863;-1.1953,1.4973,-1.5558;2.5653,-1.4994,-1.3763;2.6919,-2.431,-1.1652;.3153,1.8367,-1.2647;2.9273,-1.001,-.5944;-2.8436,1.5254,-.8921;-3.4679,2.1599,-1.2605;1.3962,.0016,2.369;.7635,-.5589,1.9066;3.5105,-.1979,.7201;3.8083,.6822,.4725;1.3533,2.7085,-.2625;2.0971,2.1088,-.1477;.9012,2.6969,.6075;-2.2892,1.2856,1.8223;-2.5437,1.4306,.891;-2.0147,.3628,1.8484;.1106,2.4188,2.1334;-.8125,2.0736,2.0396;.0982,3.0447,2.8645; 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 2220 GEPOL Volume 1386.2378 GEPOL Surface-area 1028.3491 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60361973 1072.40554299 -2083.00916272 -3537.01686366 1454.00770094 -0.09408879 -2014.93988662 1004.33626689 2.00624029 61.000034274090 61.000034274090 122.000068548180 -64.268399518094 -5.530645207067 -69.799044725161 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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47.7129 47.9739 48.0597 48.1113 48.1250 48.1901 48.2722 48.3483 48.3608 48.3737 48.4618 48.4944 48.5949 48.6479 48.6902 48.7424 48.8172 49.0135 49.1291 49.2483 49.4565 49.6698 50.3318 51.0557 51.5882 52.0406 52.4167 52.6502 52.7387 53.2347 53.6162 54.2711 54.2901 54.9609 55.2878 56.7043 60.9164 64.8639 66.5477 66.9890 67.6427 68.2771 68.4148 68.7261 69.2954 69.6251 69.7583 70.1331 71.7153 72.6386 74.1521 74.4792 74.7334 75.0713 75.7022 75.7965 76.0728 77.8801 81.2866 82.6326 87.9113 88.9674 89.0550 270.4661 687.1580 688.9195 689.7329 693.5098 693.7292 695.0908 696.0515 696.9970 699.1127 890.2773 891.1780 898.9938 -0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.707513 -0.399120 -0.405807 -0.395604 -0.823468 0.526921 0.527770 0.463220 0.481908 0.466964 -0.944316 0.474439 -0.911435 0.472546 0.472057 0.476695 -0.849782 0.487465 -0.922628 0.453591 -0.916139 0.467467 -0.911593 0.457256 0.469524 -0.905074 0.469142 0.459944 -0.899378 0.476117 0.473806 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2925 9.3991 9.4058 9.3956 8.8235 0.4731 0.4722 0.5368 0.5181 0.5330 8.9443 0.5256 8.9114 0.5275 0.5279 0.5233 8.8498 0.5125 8.9226 0.5464 8.9161 0.5325 8.9116 0.5427 0.5305 8.9051 0.5309 0.5401 8.8994 0.5239 0.5262 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7075 -0.3991 -0.4058 -0.3956 -0.8235 0.5269 0.5278 0.4632 0.4819 0.4670 -0.9443 0.4744 -0.9114 0.4725 0.4721 0.4767 -0.8498 0.4875 -0.9226 0.4536 -0.9161 0.4675 -0.9116 0.4573 0.4695 -0.9051 0.4691 0.4599 -0.8994 0.4761 0.4738 3.6572 0.9975 1.0018 1.0006 1.8015 0.7423 0.7380 0.8106 0.7582 0.8085 1.6235 0.7960 1.6556 0.7618 0.8066 0.8009 1.7571 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