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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.721,-1.9134,.2176;.4997,-1.5436,-1.1105;.4249,-3.2523,.3938;2.0412,-1.6452,.5744;-.1638,-1.1241,1.1466;-1.1846,-1.1447,.9391;.1066,-.1562,1.3488;-1.3205,3.624,1.1347;-.0108,1.6786,-1.634;.4534,1.2868,1.6561;.9229,1.396,2.4891;-2.6205,-1.1113,.664;-2.7996,-1.7534,-.0322;-.3548,1.8711,1.7057;-2.7755,-.2239,.2516;-1.6719,2.847,1.5827;-2.1729,2.3701,.8844;-.7827,1.2517,-2.0814;-.5571,.317,-2.0984;-2.7902,1.3379,-.372;-3.5939,1.6078,-.8289;-2.064,1.3328,-1.0549;3.2424,.4004,-1.4968;2.803,-.0218,-2.2421;3.0937,-.211,-.7673;1.3447,2.3185,-.8155;1.1231,2.0489,.093;2.048,1.693,-1.0814; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.7871282422 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 2.021e-02 Time for diagonalization 0.014 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 0.029 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.721,-1.9134,.2176;.4997,-1.5436,-1.1105;.4249,-3.2523,.3938;2.0412,-1.6452,.5744;-.1638,-1.1241,1.1466;-1.1846,-1.1447,.9391;.1066,-.1562,1.3488;-1.3205,3.624,1.1347;-.0108,1.6786,-1.634;.4534,1.2868,1.6561;.9229,1.396,2.4891;-2.6205,-1.1113,.664;-2.7996,-1.7534,-.0322;-.3548,1.8711,1.7057;-2.7755,-.2239,.2516;-1.6719,2.847,1.5827;-2.1729,2.3701,.8844;-.7827,1.2517,-2.0814;-.5571,.317,-2.0984;-2.7902,1.3379,-.372;-3.5939,1.6078,-.8289;-2.064,1.3328,-1.0549;3.2424,.4004,-1.4968;2.803,-.0218,-2.2421;3.0937,-.211,-.7673;1.3447,2.3185,-.8155;1.1231,2.0489,.093;2.048,1.693,-1.0814; 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 1968 GEPOL Volume 1271.0286 GEPOL Surface-area 939.3132 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31480178 938.78712824 -1873.10193002 -3164.87892138 1291.77699136 -0.08063758 -1862.83760359 928.52280181 2.00623787 55.999990551657 55.999990551657 111.999981103314 -59.254422205321 -5.083905588652 -64.338327793973 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7680 -681.6995 -681.6216 -531.2174 -530.7303 -530.6134 -530.5051 -530.4568 -530.2729 -530.1083 -529.8795 -192.3198 -35.7472 -34.4586 -34.3880 -31.5135 -30.7232 -30.7038 -30.4683 -30.2580 -30.1271 -29.8835 -29.5919 -17.7805 -17.4212 -16.5690 -16.4578 -16.2365 -16.1233 -16.0827 -16.0228 -15.8383 -15.6844 -15.3430 -15.0961 -13.6571 -13.3208 -13.1006 -12.9777 -12.9242 -12.6217 -12.4524 -12.2982 -12.1907 -12.1766 -11.9612 -11.7557 -11.5854 -11.2477 -10.5987 -10.4431 -10.3010 -10.2229 -10.1804 -10.0560 -9.8087 2.7107 3.7509 4.0726 4.6298 5.0845 5.2403 6.1034 6.3505 6.9603 7.1388 7.7527 7.8990 8.3475 8.6584 8.9343 9.1206 9.5416 9.9304 10.1149 10.6397 11.3707 13.0331 13.8977 14.9451 21.5717 22.4372 22.8570 22.9948 23.2922 23.4678 23.8931 24.2801 24.8823 25.0311 25.2849 25.3541 25.8896 26.2842 26.4943 26.8478 27.0814 27.1507 28.0933 28.4323 28.5027 28.9661 29.1507 29.9146 30.0914 30.4992 30.6654 31.1401 31.2347 31.4322 31.7083 32.0644 32.2376 32.2889 32.5304 32.6289 32.8899 33.1173 33.3696 33.4513 33.8071 34.0669 34.6710 34.8080 35.2169 35.4452 36.2789 36.5511 36.7725 37.0158 37.3807 37.8125 38.7572 40.5718 41.2033 41.6480 41.9822 45.0501 45.8812 46.1513 47.2875 47.6029 47.6917 47.8141 47.9074 47.9957 48.0831 48.2104 48.2913 48.2977 48.3299 48.4603 48.5512 48.6187 48.6672 48.7189 48.8589 48.8937 49.0018 49.0356 49.2731 49.5348 49.5860 50.4273 51.3597 52.0599 52.2643 52.3576 53.1621 53.2816 53.5729 54.3704 54.5980 55.2004 56.4906 60.2408 65.5424 66.2568 67.4168 67.9405 68.5062 68.9108 69.3922 69.5971 69.8222 70.0826 70.6791 72.7364 73.8336 74.6741 74.8680 74.9858 75.2912 76.2632 76.9060 80.2702 82.1608 88.0878 88.8755 88.9991 270.1709 688.0465 689.0905 690.4913 692.9018 695.4193 696.1286 696.5739 698.4277 890.3610 891.1738 899.2282 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.712181 -0.401067 -0.385979 -0.400162 -0.818731 0.529159 0.532725 0.464220 0.460187 -0.897671 0.482850 -0.903632 0.477374 0.485359 0.482610 -0.906141 0.471620 -0.920640 0.454867 -0.898458 0.475765 0.480276 -0.879150 0.467331 0.466861 -0.940824 0.456215 0.452855 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2878 9.4011 9.3860 9.4002 8.8187 0.4708 0.4673 0.5358 0.5398 8.8977 0.5171 8.9036 0.5226 0.5146 0.5174 8.9061 0.5284 8.9206 0.5451 8.8985 0.5242 0.5197 8.8792 0.5327 0.5331 8.9408 0.5438 0.5471 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7122 -0.4011 -0.3860 -0.4002 -0.8187 0.5292 0.5327 0.4642 0.4602 -0.8977 0.4829 -0.9036 0.4774 0.4854 0.4826 -0.9061 0.4716 -0.9206 0.4549 -0.8985 0.4758 0.4803 -0.8792 0.4673 0.4669 -0.9408 0.4562 0.4529 3.6534 1.0038 1.0148 1.0012 1.8174 0.7402 0.7373 0.7693 0.8182 1.7109 0.7528 1.6711 0.7579 0.7891 0.7912 1.6505 0.7992 1.6259 0.7903 1.7032 0.7592 0.7939 1.6700 0.7677 0.7842 1.6057 0.8101 0.8199 3.6534 1.0038 1.0148 1.0012 1.8174 0.7402 0.7373 0.7693 0.8182 1.7109 0.7528 1.6711 0.7579 0.7891 0.7912 1.6505 0.7992 1.6259 0.7903 1.7032 0.7592 0.7939 1.6700 0.7677 0.7842 1.6057 0.8101 0.8199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9308 0.9847 0.9219 0.7527 0.4917 0.5193 0.2421 0.2095 0.7692 0.6424 0.1767 0.7497 0.5953 0.1089 0.7563 0.6287 0.1903 0.1592 0.6591 0.1398 0.7575 0.1844 0.7567 0.6047 0.7653 0.7379 0.1380 0.6990 0.6828 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 9 26 11 12 11 14 13 15 14 19 15 16 16 19 17 18 17 21 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011711485 -934.231159025105 -10.17848 7.76595 -2.41252 21.77948 -19.76229 2.01718 -1.04571 0.98890 -0.05681 3.14524 7.99457 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7194,-1.9117,.2187;.4971,-1.5434,-1.1093;.4249,-3.2522,.3933;2.0387,-1.6427,.5759;-.1656,-1.1246,1.1476;-1.1867,-1.1457,.9404;.1049,-.157,1.3513;-1.3264,3.6287,1.1432;-.0105,1.6793,-1.6375;.4542,1.2859,1.6552;.9243,1.3951,2.4893;-2.6217,-1.1126,.663;-2.799,-1.7532,-.0351;-.3539,1.8703,1.7051;-2.7758,-.2249,.2513;-1.6722,2.845,1.5839;-2.1706,2.3712,.8818;-.7825,1.2496,-2.0822;-.5575,.3136,-2.0889;-2.7898,1.3363,-.3726;-3.5928,1.6071,-.83;-2.0624,1.3347,-1.0542;3.2438,.4013,-1.4976;2.8071,-.021,-2.2445;3.0925,-.2104,-.7687;1.3462,2.3191,-.8182;1.1261,2.0487,.0901;2.0498,1.6941,-1.0848; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.8022682612 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 2.021e-02 Time for diagonalization 0.013 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 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7194,-1.9117,.2187;.4971,-1.5434,-1.1093;.4249,-3.2522,.3933;2.0387,-1.6427,.5759;-.1656,-1.1246,1.1476;-1.1867,-1.1457,.9404;.1049,-.157,1.3513;-1.3264,3.6287,1.1432;-.0105,1.6793,-1.6375;.4542,1.2859,1.6552;.9243,1.3951,2.4893;-2.6217,-1.1126,.663;-2.799,-1.7532,-.0351;-.3539,1.8703,1.7051;-2.7758,-.2249,.2513;-1.6722,2.845,1.5839;-2.1706,2.3712,.8818;-.7825,1.2496,-2.0822;-.5575,.3136,-2.0889;-2.7898,1.3363,-.3726;-3.5928,1.6071,-.83;-2.0624,1.3347,-1.0542;3.2438,.4013,-1.4976;2.8071,-.021,-2.2445;3.0925,-.2104,-.7687;1.3462,2.3191,-.8182;1.1261,2.0487,.0901;2.0498,1.6941,-1.0848; 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 1969 GEPOL Volume 1270.9776 GEPOL Surface-area 939.3399 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31487203 938.80226826 -1873.11714029 -3164.91604373 1291.79890344 -0.08067588 -1862.83561835 928.52074632 2.00624017 55.999987688107 55.999987688107 111.999975376215 -59.254002789967 -5.083879465854 -64.337882255821 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7726 -681.7030 -681.6063 -531.2175 -530.7316 -530.6168 -530.5029 -530.4561 -530.2826 -530.1190 -529.8828 -192.3177 -35.7470 -34.4601 -34.3828 -31.5153 -30.7186 -30.7048 -30.4679 -30.2584 -30.1270 -29.8841 -29.5932 -17.7824 -17.4241 -16.5646 -16.4526 -16.2380 -16.1247 -16.0812 -16.0252 -15.8312 -15.6835 -15.3418 -15.0945 -13.6571 -13.3218 -13.0993 -12.9786 -12.9244 -12.6214 -12.4540 -12.2968 -12.1876 -12.1784 -11.9626 -11.7600 -11.5831 -11.2491 -10.5977 -10.4442 -10.3021 -10.2224 -10.1830 -10.0571 -9.8097 2.7094 3.7496 4.0697 4.6287 5.0827 5.2390 6.0988 6.3478 6.9567 7.1412 7.7503 7.9013 8.3491 8.6617 8.9341 9.1192 9.5360 9.9287 10.1132 10.6383 11.3922 13.0426 13.8873 14.9507 21.5705 22.4489 22.8540 22.9989 23.2859 23.4600 23.8891 24.2792 24.8798 25.0357 25.2878 25.3512 25.8898 26.2870 26.4957 26.8497 27.0831 27.1442 28.0987 28.4265 28.4985 28.9709 29.1498 29.9111 30.0931 30.4989 30.6651 31.1426 31.2345 31.4274 31.6974 32.0572 32.2392 32.2884 32.5259 32.6262 32.8897 33.1126 33.3637 33.4545 33.7966 34.0690 34.6735 34.8122 35.2098 35.4394 36.2742 36.5443 36.7647 37.0113 37.3906 37.8037 38.7558 40.5912 41.2046 41.6898 41.9854 45.0502 45.8958 46.1583 47.2877 47.6038 47.6892 47.8171 47.9107 47.9943 48.0831 48.2113 48.2912 48.2982 48.3274 48.4610 48.5494 48.6179 48.6654 48.7221 48.8583 48.8971 49.0065 49.0318 49.2748 49.5352 49.5868 50.4341 51.3587 52.0660 52.2668 52.3596 53.1640 53.2821 53.5705 54.3654 54.5943 55.1993 56.4939 60.2818 65.5383 66.2679 67.4085 67.9353 68.4726 68.9215 69.3847 69.5706 69.8259 70.0791 70.6595 72.7333 73.8287 74.6727 74.8705 74.9793 75.2772 76.2361 76.9174 80.2793 82.1857 88.0876 88.8877 89.0005 270.1863 688.0473 689.0805 690.4924 692.9018 695.4128 696.1265 696.5592 698.4272 890.3689 891.1704 899.2250 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711699 -0.400799 -0.386878 -0.399724 -0.818231 0.529242 0.532682 0.464287 0.460116 -0.897505 0.482875 -0.903620 0.477406 0.485353 0.482631 -0.906295 0.471649 -0.920611 0.454877 -0.898394 0.475747 0.480197 -0.879084 0.467353 0.466865 -0.940779 0.456049 0.452893 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2883 9.4008 9.3869 9.3997 8.8182 0.4708 0.4673 0.5357 0.5399 8.8975 0.5171 8.9036 0.5226 0.5146 0.5174 8.9063 0.5284 8.9206 0.5451 8.8984 0.5243 0.5198 8.8791 0.5326 0.5331 8.9408 0.5440 0.5471 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7117 -0.4008 -0.3869 -0.3997 -0.8182 0.5292 0.5327 0.4643 0.4601 -0.8975 0.4829 -0.9036 0.4774 0.4854 0.4826 -0.9063 0.4716 -0.9206 0.4549 -0.8984 0.4757 0.4802 -0.8791 0.4674 0.4669 -0.9408 0.4560 0.4529 3.6539 1.0042 1.0134 1.0017 1.8179 0.7401 0.7374 0.7693 0.8183 1.7112 0.7528 1.6712 0.7579 0.7891 0.7912 1.6502 0.7992 1.6261 0.7905 1.7032 0.7592 0.7940 1.6701 0.7676 0.7842 1.6057 0.8103 0.8199 3.6539 1.0042 1.0134 1.0017 1.8179 0.7401 0.7374 0.7693 0.8183 1.7112 0.7528 1.6712 0.7579 0.7891 0.7912 1.6502 0.7992 1.6261 0.7905 1.7032 0.7592 0.7940 1.6701 0.7676 0.7842 1.6057 0.8103 0.8199 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9307 0.9835 0.9226 0.7538 0.4914 0.5190 0.2422 0.2099 0.7692 0.6428 0.1764 0.7497 0.5955 0.1086 0.7563 0.6286 0.1900 0.1593 0.6591 0.1398 0.7571 0.1845 0.7567 0.6046 0.7653 0.7379 0.1381 0.6995 0.6827 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 9 26 11 12 11 14 13 15 14 19 15 16 16 19 17 18 17 21 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011709782 -934.231209799280 -10.16246 7.75351 -2.40895 21.77990 -19.74581 2.03409 -1.04636 0.99870 -0.04766 3.15322 8.01486 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7159,-1.9087,.2216;.4929,-1.5425,-1.1065;.423,-3.2516,.3944;2.0339,-1.6389,.5796;-.1696,-1.1244,1.1492;-1.1908,-1.1459,.9403;.1014,-.1568,1.3529;-1.3325,3.6314,1.1491;-.0102,1.6782,-1.6369;.4553,1.2847,1.6541;.9252,1.3928,2.4895;-2.6243,-1.114,.6609;-2.7994,-1.7537,-.0386;-.3524,1.8697,1.7048;-2.7766,-.2263,.2484;-1.6729,2.8449,1.5883;-2.1719,2.3696,.8877;-.7809,1.2465,-2.0813;-.5543,.3101,-2.0816;-2.7881,1.336,-.3722;-3.5906,1.6072,-.8302;-2.0621,1.3293,-1.0551;3.2476,.4033,-1.5015;2.8116,-.0193,-2.2487;3.0953,-.2082,-.7726;1.3513,2.3211,-.8237;1.1308,2.0509,.0841;2.0545,1.6952,-1.0896; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.7282956453 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 2.017e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7159,-1.9087,.2216;.4929,-1.5425,-1.1065;.423,-3.2516,.3944;2.0339,-1.6389,.5796;-.1696,-1.1244,1.1492;-1.1908,-1.1459,.9403;.1014,-.1568,1.3529;-1.3325,3.6314,1.1491;-.0102,1.6782,-1.6369;.4553,1.2847,1.6541;.9252,1.3928,2.4895;-2.6243,-1.114,.6609;-2.7994,-1.7537,-.0386;-.3524,1.8697,1.7048;-2.7766,-.2263,.2484;-1.6729,2.8449,1.5883;-2.1719,2.3696,.8877;-.7809,1.2465,-2.0813;-.5543,.3101,-2.0816;-2.7881,1.336,-.3722;-3.5906,1.6072,-.8302;-2.0621,1.3293,-1.0551;3.2476,.4033,-1.5015;2.8116,-.0193,-2.2487;3.0953,-.2082,-.7726;1.3513,2.3211,-.8237;1.1308,2.0509,.0841;2.0545,1.6952,-1.0896; 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 1967 GEPOL Volume 1271.1960 GEPOL Surface-area 939.7238 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31483722 938.72829565 -1873.04313286 -3164.76727813 1291.72414526 -0.08086580 -1862.83426571 928.51942849 2.00624156 55.999983236016 55.999983236016 111.999966472032 -59.253886758572 -5.083825185477 -64.337711944048 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7723 -681.7049 -681.5863 -531.2185 -530.7349 -530.6195 -530.5021 -530.4599 -530.2777 -530.1228 -529.8819 -192.3121 -35.7436 -34.4609 -34.3709 -31.5200 -30.7138 -30.7065 -30.4702 -30.2602 -30.1255 -29.8846 -29.5956 -17.7835 -17.4298 -16.5598 -16.4470 -16.2334 -16.1244 -16.0810 -16.0304 -15.8249 -15.6796 -15.3388 -15.0895 -13.6565 -13.3237 -13.0954 -12.9766 -12.9236 -12.6202 -12.4572 -12.2941 -12.1843 -12.1777 -11.9631 -11.7629 -11.5779 -11.2511 -10.5989 -10.4457 -10.3012 -10.2240 -10.1818 -10.0582 -9.8112 2.7066 3.7449 4.0660 4.6288 5.0803 5.2397 6.0942 6.3428 6.9534 7.1426 7.7532 7.8998 8.3474 8.6605 8.9324 9.1105 9.5252 9.9290 10.1123 10.6358 11.4252 13.0530 13.8683 14.9575 21.5660 22.4522 22.8477 23.0023 23.2855 23.4596 23.8878 24.2818 24.8801 25.0396 25.2899 25.3475 25.8943 26.2870 26.4987 26.8548 27.0880 27.1476 28.1067 28.4192 28.4969 28.9734 29.1387 29.9004 30.0928 30.4926 30.6542 31.1410 31.2404 31.4167 31.6965 32.0553 32.2374 32.2881 32.5232 32.6217 32.8893 33.1118 33.3521 33.4564 33.7883 34.0738 34.6706 34.8187 35.2062 35.4330 36.2688 36.5445 36.7510 37.0070 37.4020 37.7996 38.7623 40.6012 41.1974 41.7248 41.9821 45.0587 45.9105 46.1618 47.2871 47.6001 47.6862 47.8178 47.9147 47.9927 48.0800 48.2131 48.2909 48.2974 48.3277 48.4591 48.5469 48.6209 48.6640 48.7243 48.8622 48.8994 49.0136 49.0317 49.2744 49.5334 49.5839 50.4349 51.3557 52.0806 52.2706 52.3613 53.1658 53.2793 53.5844 54.3645 54.5896 55.2001 56.5028 60.3498 65.5183 66.2973 67.3949 67.9228 68.4521 68.9144 69.3799 69.5455 69.8364 70.0777 70.6260 72.7224 73.8209 74.6654 74.8656 74.9436 75.2468 76.2533 76.9197 80.2937 82.2300 88.0794 88.8995 89.0044 270.2114 688.0359 689.0753 690.4837 692.9040 695.3979 696.1120 696.5588 698.4417 890.3826 891.1636 899.2218 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710955 -0.400543 -0.388224 -0.399194 -0.817512 0.529316 0.532718 0.464285 0.460011 -0.897541 0.482927 -0.903418 0.477439 0.485337 0.482637 -0.906255 0.471589 -0.920532 0.454890 -0.898447 0.475706 0.480154 -0.878932 0.467430 0.466940 -0.940544 0.455913 0.452897 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2890 9.4005 9.3882 9.3992 8.8175 0.4707 0.4673 0.5357 0.5400 8.8975 0.5171 8.9034 0.5226 0.5147 0.5174 8.9063 0.5284 8.9205 0.5451 8.8984 0.5243 0.5198 8.8789 0.5326 0.5331 8.9405 0.5441 0.5471 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7110 -0.4005 -0.3882 -0.3992 -0.8175 0.5293 0.5327 0.4643 0.4600 -0.8975 0.4829 -0.9034 0.4774 0.4853 0.4826 -0.9063 0.4716 -0.9205 0.4549 -0.8984 0.4757 0.4802 -0.8789 0.4674 0.4669 -0.9405 0.4559 0.4529 3.6549 1.0045 1.0115 1.0022 1.8188 0.7399 0.7373 0.7693 0.8183 1.7110 0.7528 1.6715 0.7579 0.7891 0.7912 1.6501 0.7992 1.6264 0.7907 1.7031 0.7592 0.7940 1.6703 0.7675 0.7839 1.6058 0.8103 0.8199 3.6549 1.0045 1.0115 1.0022 1.8188 0.7399 0.7373 0.7693 0.8183 1.7110 0.7528 1.6715 0.7579 0.7891 0.7912 1.6501 0.7992 1.6264 0.7907 1.7031 0.7592 0.7940 1.6703 0.7675 0.7839 1.6058 0.8103 0.8199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9306 0.9816 0.9237 0.7556 0.4909 0.5186 0.2426 0.2103 0.7692 0.6433 0.1760 0.7497 0.5958 0.1079 0.7563 0.6286 0.1897 0.1593 0.6594 0.1395 0.7567 0.1846 0.7567 0.6047 0.7653 0.7382 0.1382 0.7003 0.6826 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 9 26 11 12 11 14 13 15 14 19 15 16 16 19 17 18 17 21 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011705496 -934.231205011603 -10.13353 7.72467 -2.40886 21.76131 -19.72469 2.03662 -1.06522 1.02027 -0.04495 3.15475 8.01875 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7137,-1.9073,.2237;.4906,-1.5415,-1.1047;.4206,-3.2507,.3968;2.0315,-1.6375,.5814;-.172,-1.1237,1.1504;-1.1933,-1.1456,.9407;.0995,-.1557,1.3533;-1.3327,3.6305,1.1561;-.0061,1.674,-1.6404;.4548,1.2846,1.6537;.9247,1.3925,2.4887;-2.6253,-1.1156,.6592;-2.8001,-1.7548,-.0409;-.3528,1.8693,1.7055;-2.7785,-.2277,.2476;-1.6761,2.8436,1.592;-2.1732,2.3705,.8888;-.7803,1.2432,-2.0792;-.5539,.307,-2.0814;-2.7883,1.3342,-.3716;-3.5897,1.605,-.8318;-2.0591,1.3343,-1.0511;3.2498,.4049,-1.5045;2.8142,-.0179,-2.2518;3.0982,-.2069,-.7758;1.3539,2.3224,-.8269;1.1342,2.0525,.0811;2.0578,1.6972,-1.0927; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6698303065 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 2.015e-02 Time for diagonalization 0.014 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7137,-1.9073,.2237;.4906,-1.5415,-1.1047;.4206,-3.2507,.3968;2.0315,-1.6375,.5814;-.172,-1.1237,1.1504;-1.1933,-1.1456,.9407;.0995,-.1557,1.3533;-1.3327,3.6305,1.1561;-.0061,1.674,-1.6404;.4548,1.2846,1.6537;.9247,1.3925,2.4887;-2.6253,-1.1156,.6592;-2.8001,-1.7548,-.0409;-.3528,1.8693,1.7055;-2.7785,-.2277,.2476;-1.6761,2.8436,1.592;-2.1732,2.3705,.8888;-.7803,1.2432,-2.0792;-.5539,.307,-2.0814;-2.7883,1.3342,-.3716;-3.5897,1.605,-.8318;-2.0591,1.3343,-1.0511;3.2498,.4049,-1.5045;2.8142,-.0179,-2.2518;3.0982,-.2069,-.7758;1.3539,2.3224,-.8269;1.1342,2.0525,.0811;2.0578,1.6972,-1.0927; 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 1968 GEPOL Volume 1271.2659 GEPOL Surface-area 939.9082 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31492024 938.66983031 -1872.98475055 -3164.66242269 1291.67767214 -0.08083678 -1862.83769864 928.52277840 2.00623802 55.999984642906 55.999984642906 111.999969285811 -59.253868002286 -5.083794838831 -64.337662841116 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7691 -681.6974 -681.5928 -531.2088 -530.7505 -530.6210 -530.4997 -530.4623 -530.2776 -530.1351 -529.8871 -192.3050 -35.7397 -34.4582 -34.3665 -31.5187 -30.7187 -30.7063 -30.4727 -30.2627 -30.1282 -29.8875 -29.6005 -17.7800 -17.4307 -16.5609 -16.4482 -16.2364 -16.1233 -16.0818 -16.0296 -15.8274 -15.6823 -15.3358 -15.0863 -13.6583 -13.3252 -13.0927 -12.9751 -12.9227 -12.6186 -12.4595 -12.2941 -12.1834 -12.1777 -11.9621 -11.7646 -11.5755 -11.2492 -10.6043 -10.4461 -10.3014 -10.2256 -10.1834 -10.0630 -9.8143 2.7066 3.7423 4.0650 4.6303 5.0806 5.2402 6.0930 6.3381 6.9531 7.1415 7.7538 7.8983 8.3447 8.6607 8.9303 9.1026 9.5151 9.9336 10.1128 10.6346 11.4393 13.0541 13.8624 14.9581 21.5575 22.4621 22.8493 23.0046 23.2870 23.4557 23.8878 24.2824 24.8791 25.0424 25.2928 25.3495 25.8953 26.2886 26.4995 26.8536 27.0899 27.1408 28.1065 28.4162 28.4961 28.9681 29.1308 29.8999 30.0915 30.4958 30.6486 31.1396 31.2368 31.4043 31.6925 32.0481 32.2341 32.2874 32.5187 32.6222 32.8889 33.1114 33.3473 33.4622 33.7915 34.0729 34.6707 34.8203 35.2065 35.4291 36.2648 36.5448 36.7451 37.0067 37.4030 37.7933 38.7604 40.6006 41.1889 41.7206 41.9731 45.0653 45.9110 46.1592 47.2863 47.5978 47.6826 47.8178 47.9127 47.9887 48.0772 48.2142 48.2884 48.3003 48.3258 48.4576 48.5483 48.6179 48.6658 48.7238 48.8644 48.8967 49.0132 49.0291 49.2726 49.5300 49.5825 50.4333 51.3464 52.0894 52.2727 52.3567 53.1676 53.2840 53.5857 54.3621 54.5790 55.1963 56.5059 60.3757 65.5039 66.3144 67.3883 67.9213 68.4596 68.9161 69.3864 69.5449 69.8363 70.0686 70.6140 72.7187 73.8107 74.6563 74.8553 74.9506 75.2323 76.2257 76.9333 80.3084 82.2509 88.0743 88.8958 89.0082 270.2213 688.0196 689.0722 690.4754 692.8954 695.3869 696.0981 696.5448 698.4549 890.3888 891.1525 899.2183 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710571 -0.400603 -0.389090 -0.398936 -0.817093 0.529399 0.532777 0.464288 0.460036 -0.897489 0.482901 -0.903408 0.477488 0.485240 0.482659 -0.906162 0.471536 -0.920582 0.454900 -0.898413 0.475664 0.480158 -0.878756 0.467506 0.466924 -0.940243 0.455742 0.452989 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2894 9.4006 9.3891 9.3989 8.8171 0.4706 0.4672 0.5357 0.5400 8.8975 0.5171 8.9034 0.5225 0.5148 0.5173 8.9062 0.5285 8.9206 0.5451 8.8984 0.5243 0.5198 8.8788 0.5325 0.5331 8.9402 0.5443 0.5470 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7106 -0.4006 -0.3891 -0.3989 -0.8171 0.5294 0.5328 0.4643 0.4600 -0.8975 0.4829 -0.9034 0.4775 0.4852 0.4827 -0.9062 0.4715 -0.9206 0.4549 -0.8984 0.4757 0.4802 -0.8788 0.4675 0.4669 -0.9402 0.4557 0.4530 3.6555 1.0045 1.0103 1.0025 1.8192 0.7398 0.7372 0.7693 0.8183 1.7109 0.7528 1.6716 0.7578 0.7892 0.7912 1.6502 0.7993 1.6263 0.7908 1.7031 0.7592 0.7940 1.6705 0.7674 0.7838 1.6061 0.8103 0.8198 3.6555 1.0045 1.0103 1.0025 1.8192 0.7398 0.7372 0.7693 0.8183 1.7109 0.7528 1.6716 0.7578 0.7892 0.7912 1.6502 0.7993 1.6263 0.7908 1.7031 0.7592 0.7940 1.6705 0.7674 0.7838 1.6061 0.8103 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9304 0.9805 0.9245 0.7568 0.4905 0.5182 0.2428 0.2105 0.7692 0.6434 0.1758 0.7497 0.5962 0.1071 0.7563 0.6283 0.1895 0.1596 0.6597 0.1392 0.7565 0.1845 0.7568 0.6048 0.7653 0.7386 0.1383 0.7011 0.6825 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 9 26 11 12 11 14 13 15 14 19 15 16 16 19 17 18 17 21 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011701005 -934.231338003215 -10.10540 7.71126 -2.39415 21.75687 -19.70831 2.04857 -1.08620 1.03243 -0.05377 3.15142 8.01028 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7129,-1.907,.2241;.4902,-1.5406,-1.1045;.4201,-3.2501,.3976;2.0311,-1.637,.5812;-.1732,-1.1234,1.1512;-1.1946,-1.1455,.9414;.0986,-.1554,1.3543;-1.335,3.631,1.1596;-.0072,1.6747,-1.6388;.4549,1.2846,1.6535;.9245,1.3924,2.4879;-2.6259,-1.1155,.6586;-2.8006,-1.7545,-.0418;-.3523,1.8694,1.7054;-2.7792,-.227,.2478;-1.6765,2.8419,1.5936;-2.1726,2.3702,.889;-.7784,1.2414,-2.0805;-.5515,.3058,-2.0783;-2.7874,1.3345,-.3722;-3.5895,1.6055,-.8311;-2.0597,1.3311,-1.0535;3.2507,.4048,-1.5054;2.8162,-.0174,-2.2536;3.0975,-.207,-.7771;1.3548,2.3229,-.828;1.136,2.0536,.0804;2.0582,1.6974,-1.0946; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6504524072 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 2.016e-02 Time for diagonalization 0.013 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7129,-1.907,.2241;.4902,-1.5406,-1.1045;.4201,-3.2501,.3976;2.0311,-1.637,.5812;-.1732,-1.1234,1.1512;-1.1946,-1.1455,.9414;.0986,-.1554,1.3543;-1.335,3.631,1.1596;-.0072,1.6747,-1.6388;.4549,1.2846,1.6535;.9245,1.3924,2.4879;-2.6259,-1.1155,.6586;-2.8006,-1.7545,-.0418;-.3523,1.8694,1.7054;-2.7792,-.227,.2478;-1.6765,2.8419,1.5936;-2.1726,2.3702,.889;-.7784,1.2414,-2.0805;-.5515,.3058,-2.0783;-2.7874,1.3345,-.3722;-3.5895,1.6055,-.8311;-2.0597,1.3311,-1.0535;3.2507,.4048,-1.5054;2.8162,-.0174,-2.2536;3.0975,-.207,-.7771;1.3548,2.3229,-.828;1.136,2.0536,.0804;2.0582,1.6974,-1.0946; 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 1969 GEPOL Volume 1271.2539 GEPOL Surface-area 939.8754 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31485755 938.65045241 -1872.96530996 -3164.62388403 1291.65857407 -0.08088023 -1862.83677057 928.52191302 2.00623889 55.999982654138 55.999982654138 111.999965308275 -59.253997522286 -5.083774091303 -64.337771613588 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7672 -681.7019 -681.5928 -531.2107 -530.7395 -530.6190 -530.5053 -530.4607 -530.2784 -530.1194 -529.8871 -192.3057 -35.7389 -34.4558 -34.3686 -31.5170 -30.7197 -30.7063 -30.4724 -30.2607 -30.1274 -29.8881 -29.5998 -17.7776 -17.4300 -16.5625 -16.4498 -16.2360 -16.1232 -16.0822 -16.0291 -15.8262 -15.6834 -15.3354 -15.0856 -13.6584 -13.3228 -13.0928 -12.9748 -12.9207 -12.6181 -12.4584 -12.2934 -12.1834 -12.1768 -11.9619 -11.7649 -11.5760 -11.2497 -10.6029 -10.4452 -10.3029 -10.2254 -10.1831 -10.0592 -9.8141 2.7077 3.7417 4.0674 4.6316 5.0846 5.2402 6.0932 6.3368 6.9538 7.1394 7.7512 7.9007 8.3441 8.6635 8.9319 9.0998 9.5176 9.9328 10.1079 10.6351 11.4359 13.0500 13.8660 14.9546 21.5557 22.4671 22.8491 23.0068 23.2870 23.4568 23.8878 24.2837 24.8795 25.0450 25.2942 25.3509 25.8962 26.2857 26.5016 26.8548 27.0871 27.1425 28.1074 28.4187 28.4937 28.9660 29.1336 29.9007 30.0901 30.4921 30.6505 31.1424 31.2360 31.4046 31.6947 32.0456 32.2329 32.2895 32.5161 32.6246 32.8919 33.1127 33.3456 33.4626 33.7872 34.0737 34.6674 34.8190 35.2044 35.4285 36.2605 36.5423 36.7429 37.0109 37.4006 37.7881 38.7565 40.6162 41.1891 41.7527 41.9703 45.0582 45.9082 46.1592 47.2879 47.5984 47.6830 47.8190 47.9129 47.9892 48.0780 48.2136 48.2876 48.2973 48.3271 48.4575 48.5496 48.6216 48.6676 48.7231 48.8638 48.8953 49.0118 49.0292 49.2733 49.5325 49.5856 50.4360 51.3464 52.0890 52.2735 52.3532 53.1687 53.2810 53.5866 54.3608 54.5772 55.1901 56.5011 60.3652 65.5053 66.3056 67.3855 67.9227 68.4632 68.9181 69.3846 69.5530 69.8318 70.0602 70.6107 72.7219 73.8033 74.6478 74.8514 74.9512 75.2505 76.2101 76.9391 80.3114 82.2448 88.0737 88.8891 89.0093 270.2141 688.0256 689.0717 690.4755 692.8951 695.3914 696.0976 696.5415 698.4542 890.3815 891.1530 899.2139 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710811 -0.400821 -0.389019 -0.399023 -0.817258 0.529451 0.532781 0.464341 0.459923 -0.897368 0.482774 -0.903406 0.477515 0.485137 0.482707 -0.906096 0.471474 -0.920608 0.454832 -0.898345 0.475672 0.480193 -0.878705 0.467524 0.466871 -0.940040 0.455643 0.453042 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2892 9.4008 9.3890 9.3990 8.8173 0.4705 0.4672 0.5357 0.5401 8.8974 0.5172 8.9034 0.5225 0.5149 0.5173 8.9061 0.5285 8.9206 0.5452 8.8983 0.5243 0.5198 8.8787 0.5325 0.5331 8.9400 0.5444 0.5470 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7108 -0.4008 -0.3890 -0.3990 -0.8173 0.5295 0.5328 0.4643 0.4599 -0.8974 0.4828 -0.9034 0.4775 0.4851 0.4827 -0.9061 0.4715 -0.9206 0.4548 -0.8983 0.4757 0.4802 -0.8787 0.4675 0.4669 -0.9400 0.4556 0.4530 3.6551 1.0043 1.0104 1.0024 1.8190 0.7397 0.7371 0.7692 0.8184 1.7109 0.7528 1.6716 0.7578 0.7894 0.7911 1.6503 0.7993 1.6262 0.7910 1.7033 0.7592 0.7940 1.6705 0.7673 0.7838 1.6063 0.8103 0.8197 3.6551 1.0043 1.0104 1.0024 1.8190 0.7397 0.7371 0.7692 0.8184 1.7109 0.7528 1.6716 0.7578 0.7894 0.7911 1.6503 0.7993 1.6262 0.7910 1.7033 0.7592 0.7940 1.6705 0.7673 0.7838 1.6063 0.8103 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9298 0.9806 0.9245 0.7568 0.4903 0.5181 0.2430 0.2106 0.7692 0.6437 0.1757 0.7499 0.5963 0.1068 0.7562 0.6282 0.1896 0.1596 0.6599 0.1391 0.7564 0.1843 0.7568 0.6049 0.7653 0.7387 0.1382 0.7015 0.6824 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 9 26 11 12 11 14 13 15 14 19 15 16 16 19 17 18 17 21 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011700167 -934.231285423557 -10.10405 7.70318 -2.40087 21.75457 -19.70272 2.05185 -1.08544 1.03697 -0.04847 3.15858 8.02847 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.711,-1.9058,.2257;.4888,-1.5397,-1.1034;.4198,-3.2493,.3985;2.0289,-1.6344,.583;-.1761,-1.1229,1.1523;-1.1976,-1.1452,.9412;.0958,-.1548,1.3555;-1.3409,3.632,1.1638;-.0035,1.6737,-1.6437;.4553,1.2843,1.6527;.9248,1.3908,2.4874;-2.6279,-1.1153,.6574;-2.8007,-1.755,-.0428;-.3518,1.869,1.7056;-2.7791,-.2269,.2452;-1.6769,2.8405,1.5977;-2.1737,2.368,.8943;-.7764,1.2378,-2.0799;-.5504,.302,-2.0721;-2.7865,1.3351,-.372;-3.5878,1.6061,-.8325;-2.0578,1.3301,-1.0522;3.2521,.4053,-1.5086;2.8182,-.0174,-2.2569;3.099,-.2063,-.7801;1.3574,2.3243,-.8309;1.1367,2.0558,.0771;2.0613,1.6986,-1.0959; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6160639412 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 2.015e-02 Time for diagonalization 0.013 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 0.041 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.711,-1.9058,.2257;.4888,-1.5397,-1.1034;.4198,-3.2493,.3985;2.0289,-1.6344,.583;-.1761,-1.1229,1.1523;-1.1976,-1.1452,.9412;.0958,-.1548,1.3555;-1.3409,3.632,1.1638;-.0035,1.6737,-1.6437;.4553,1.2843,1.6527;.9248,1.3908,2.4874;-2.6279,-1.1153,.6574;-2.8007,-1.755,-.0428;-.3518,1.869,1.7056;-2.7791,-.2269,.2452;-1.6769,2.8405,1.5977;-2.1737,2.368,.8943;-.7764,1.2378,-2.0799;-.5504,.302,-2.0721;-2.7865,1.3351,-.372;-3.5878,1.6061,-.8325;-2.0578,1.3301,-1.0522;3.2521,.4053,-1.5086;2.8182,-.0174,-2.2569;3.099,-.2063,-.7801;1.3574,2.3243,-.8309;1.1367,2.0558,.0771;2.0613,1.6986,-1.0959; 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 1969 GEPOL Volume 1271.3073 GEPOL Surface-area 940.0062 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31485668 938.61606394 -1872.93092062 -3164.55880305 1291.62788243 -0.08086179 -1862.83583551 928.52097883 2.00623990 55.999982520904 55.999982520904 111.999965041808 -59.253820305271 -5.083730652529 -64.337550957800 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7644 -681.7003 -681.5937 -531.2058 -530.7374 -530.6233 -530.5037 -530.4623 -530.2813 -530.1275 -529.8894 -192.3073 -35.7379 -34.4539 -34.3682 -31.5150 -30.7196 -30.7061 -30.4731 -30.2610 -30.1277 -29.8896 -29.6017 -17.7745 -17.4281 -16.5636 -16.4505 -16.2358 -16.1231 -16.0826 -16.0298 -15.8264 -15.6848 -15.3345 -15.0845 -13.6583 -13.3236 -13.0916 -12.9751 -12.9195 -12.6186 -12.4598 -12.2937 -12.1817 -12.1754 -11.9623 -11.7648 -11.5750 -11.2494 -10.6030 -10.4457 -10.3032 -10.2266 -10.1841 -10.0617 -9.8150 2.7075 3.7396 4.0675 4.6318 5.0861 5.2404 6.0918 6.3330 6.9518 7.1383 7.7495 7.8997 8.3423 8.6670 8.9311 9.0944 9.5154 9.9339 10.1053 10.6355 11.4400 13.0479 13.8633 14.9523 21.5550 22.4674 22.8503 23.0098 23.2896 23.4555 23.8889 24.2826 24.8820 25.0473 25.2946 25.3511 25.8954 26.2855 26.5014 26.8572 27.0836 27.1380 28.1075 28.4129 28.4969 28.9667 29.1288 29.9002 30.0892 30.4872 30.6483 31.1428 31.2332 31.3989 31.6899 32.0399 32.2321 32.2894 32.5096 32.6242 32.8908 33.1150 33.3414 33.4661 33.7889 34.0758 34.6644 34.8195 35.2034 35.4264 36.2580 36.5458 36.7369 37.0132 37.4031 37.7886 38.7576 40.6252 41.1850 41.7835 41.9674 45.0489 45.9144 46.1607 47.2862 47.5959 47.6820 47.8180 47.9138 47.9881 48.0777 48.2127 48.2874 48.2971 48.3269 48.4565 48.5492 48.6231 48.6684 48.7232 48.8655 48.8971 49.0142 49.0247 49.2743 49.5315 49.5881 50.4373 51.3437 52.0921 52.2749 52.3513 53.1703 53.2810 53.5918 54.3541 54.5736 55.1850 56.5002 60.3719 65.4960 66.3023 67.3805 67.9153 68.4506 68.9144 69.3777 69.5503 69.8288 70.0551 70.6079 72.7133 73.8031 74.6470 74.8424 74.9491 75.2478 76.2053 76.9439 80.3158 82.2488 88.0678 88.8907 89.0093 270.2104 688.0194 689.0689 690.4708 692.8929 695.3785 696.0962 696.5299 698.4658 890.3800 891.1518 899.2089 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710909 -0.401014 -0.388915 -0.399108 -0.817377 0.529455 0.532723 0.464401 0.459850 -0.897328 0.482722 -0.903396 0.477558 0.485139 0.482772 -0.906033 0.471445 -0.920715 0.454848 -0.898290 0.475696 0.480115 -0.878632 0.467562 0.466865 -0.939879 0.455539 0.453088 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2891 9.4010 9.3889 9.3991 8.8174 0.4705 0.4673 0.5356 0.5401 8.8973 0.5173 8.9034 0.5224 0.5149 0.5172 8.9060 0.5286 8.9207 0.5452 8.8983 0.5243 0.5199 8.8786 0.5324 0.5331 8.9399 0.5445 0.5469 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7109 -0.4010 -0.3889 -0.3991 -0.8174 0.5295 0.5327 0.4644 0.4599 -0.8973 0.4827 -0.9034 0.4776 0.4851 0.4828 -0.9060 0.4714 -0.9207 0.4548 -0.8983 0.4757 0.4801 -0.8786 0.4676 0.4669 -0.9399 0.4555 0.4531 3.6550 1.0041 1.0106 1.0022 1.8188 0.7396 0.7372 0.7692 0.8185 1.7109 0.7529 1.6717 0.7578 0.7894 0.7911 1.6503 0.7993 1.6261 0.7911 1.7033 0.7592 0.7941 1.6706 0.7673 0.7837 1.6064 0.8103 0.8197 3.6550 1.0041 1.0106 1.0022 1.8188 0.7396 0.7372 0.7692 0.8185 1.7109 0.7529 1.6716 0.7578 0.7894 0.7911 1.6503 0.7993 1.6261 0.7911 1.7033 0.7592 0.7941 1.6706 0.7673 0.7837 1.6064 0.8103 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9291 0.9808 0.9246 0.7571 0.4899 0.5179 0.2432 0.2109 0.7692 0.6440 0.1755 0.7499 0.5964 0.1063 0.7562 0.6280 0.1895 0.1598 0.6602 0.1388 0.7560 0.1842 0.7568 0.6051 0.7653 0.7388 0.1382 0.7020 0.6824 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 25 9 10 9 13 9 26 11 12 11 14 13 15 14 19 15 16 16 19 17 18 17 21 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011698284 -934.231304786883 -10.09233 7.68962 -2.40271 21.74279 -19.69093 2.05186 -1.09590 1.04787 -0.04803 3.15997 8.03202 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.711,-1.9058,.2257;.4888,-1.5397,-1.1034;.4198,-3.2493,.3985;2.0289,-1.6344,.583;-.1761,-1.1229,1.1523;-1.1976,-1.1452,.9412;.0958,-.1548,1.3555;-1.3409,3.632,1.1638;-.0035,1.6737,-1.6437;.4553,1.2843,1.6527;.9248,1.3908,2.4874;-2.6279,-1.1153,.6574;-2.8007,-1.755,-.0428;-.3518,1.869,1.7056;-2.7791,-.2269,.2452;-1.6769,2.8405,1.5977;-2.1737,2.368,.8943;-.7764,1.2378,-2.0799;-.5504,.302,-2.0721;-2.7865,1.3351,-.372;-3.5878,1.6061,-.8325;-2.0578,1.3301,-1.0522;3.2521,.4053,-1.5086;2.8182,-.0174,-2.2569;3.099,-.2063,-.7801;1.3574,2.3243,-.8309;1.1367,2.0558,.0771;2.0613,1.6986,-1.0959; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6160639412 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 2.015e-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 0.011 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.711,-1.9058,.2257;.4888,-1.5397,-1.1034;.4198,-3.2493,.3985;2.0289,-1.6344,.583;-.1761,-1.1229,1.1523;-1.1976,-1.1452,.9412;.0958,-.1548,1.3555;-1.3409,3.632,1.1638;-.0035,1.6737,-1.6437;.4553,1.2843,1.6527;.9248,1.3908,2.4874;-2.6279,-1.1153,.6574;-2.8007,-1.755,-.0428;-.3518,1.869,1.7056;-2.7791,-.2269,.2452;-1.6769,2.8405,1.5977;-2.1737,2.368,.8943;-.7764,1.2378,-2.0799;-.5504,.302,-2.0721;-2.7865,1.3351,-.372;-3.5878,1.6061,-.8325;-2.0578,1.3301,-1.0522;3.2521,.4053,-1.5086;2.8182,-.0174,-2.2569;3.099,-.2063,-.7801;1.3574,2.3243,-.8309;1.1367,2.0558,.0771;2.0613,1.6986,-1.0959; 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 1969 GEPOL Volume 1271.3073 GEPOL Surface-area 940.0062 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31486293 938.61606394 -1872.93092687 -3164.55929633 1291.62836946 -0.08087134 -1862.83585083 928.52098791 2.00623990 55.999982538686 55.999982538686 111.999965077372 -59.253841585194 -5.083732970067 -64.337574555260 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 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68.9147 69.3781 69.5505 69.8288 70.0554 70.6080 72.7133 73.8033 74.6471 74.8426 74.9498 75.2481 76.2058 76.9434 80.3153 82.2485 88.0682 88.8913 89.0096 270.2115 688.0207 689.0697 690.4706 692.8952 695.3792 696.0963 696.5322 698.4619 890.3794 891.1520 899.2087 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.710937 -0.401091 -0.388885 -0.399125 -0.817451 0.529476 0.532707 0.464407 0.459821 -0.897292 0.482718 -0.903393 0.477581 0.485127 0.482768 -0.905984 0.471442 -0.920718 0.454864 -0.898280 0.475700 0.480087 -0.878594 0.467575 0.466829 -0.939790 0.455466 0.453099 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2891 9.4011 9.3889 9.3991 8.8175 0.4705 0.4673 0.5356 0.5402 8.8973 0.5173 8.9034 0.5224 0.5149 0.5172 8.9060 0.5286 8.9207 0.5451 8.8983 0.5243 0.5199 8.8786 0.5324 0.5332 8.9398 0.5445 0.5469 5.0000 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