Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8625,-1.3381,-.1841;-.6283,-1.4788,-1.6045;-1.8959,-2.1326,.4346;-.2752,2.3658,-.1071;-1.1177,.2845,.1633;.5209,-1.5476,.6848;-2.5362,.7378,.2411;-.0679,1.1736,-.0049;1.3048,.6241,.0097;1.5799,-.6953,.3779;-3.04,1.3196,-1.0701;-2.7664,1.6421,1.4406;2.37,1.4756,-.2911;2.8916,-1.1448,.4717;3.6734,1.0302,-.2114;3.93,-.2803,.182;-3.1079,-.1674,.4358;.7458,-2.5178,.8969;-4.1132,1.4911,-.9858;-2.5703,2.2689,-1.318;-2.8841,.6283,-1.8986;-3.8417,1.7541,1.5777;-2.3449,2.6362,1.3172;-2.3648,1.1996,2.3514;2.1679,2.496,-.5859;3.0877,-2.169,.7632;4.4893,1.6979,-.4494;4.9494,-.6351,.2532; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 918 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 675 ENuc 1336.0227592739 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 20 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.105e-06 Time for diagonalization 0.157 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.240 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8625,-1.3381,-.1841;-.6283,-1.4788,-1.6045;-1.8959,-2.1326,.4346;-.2752,2.3658,-.1071;-1.1177,.2845,.1633;.5209,-1.5476,.6848;-2.5362,.7378,.2411;-.0679,1.1736,-.0049;1.3048,.6241,.0097;1.5799,-.6953,.3779;-3.04,1.3196,-1.0701;-2.7664,1.6421,1.4406;2.37,1.4756,-.2911;2.8916,-1.1448,.4717;3.6734,1.0302,-.2114;3.93,-.2803,.182;-3.1079,-.1674,.4358;.7458,-2.5178,.8969;-4.1132,1.4911,-.9858;-2.5703,2.2689,-1.318;-2.8841,.6283,-1.8986;-3.8417,1.7541,1.5777;-2.3449,2.6362,1.3172;-2.3648,1.1996,2.3514;2.1679,2.496,-.5859;3.0877,-2.169,.7632;4.4893,1.6979,-.4494;4.9494,-.6351,.2532; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 228.1835999999999 AuxInfo=1/0/N:11,12,15,16,13,14,7,9,10,8,6,5,4,2,3,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28nSO1O1O1NNCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s4s5;s8;s6s9;s7;s7;s9;s10;s13;s14s15;s7;s6;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;/rC:-.8625,-1.3381,-.1841;-.6283,-1.4788,-1.6045;-1.8959,-2.1326,.4346;-.2752,2.3658,-.1071;-1.1177,.2845,.1633;.5209,-1.5476,.6848;-2.5362,.7378,.2411;-.0679,1.1736,-.0049;1.3048,.6241,.0097;1.5799,-.6953,.3779;-3.04,1.3196,-1.0701;-2.7664,1.6421,1.4406;2.37,1.4756,-.2911;2.8916,-1.1448,.4717;3.6734,1.0302,-.2114;3.93,-.2803,.182;-3.1079,-.1674,.4358;.7458,-2.5178,.8969;-4.1132,1.4911,-.9858;-2.5703,2.2689,-1.318;-2.8841,.6283,-1.8986;-3.8417,1.7541,1.5777;-2.3449,2.6362,1.3172;-2.3648,1.1996,2.3514;2.1679,2.496,-.5859;3.0877,-2.169,.7632;4.4893,1.6979,-.4494;4.9494,-.6351,.2532; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 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 1578 GEPOL Volume 1497.3934 GEPOL Surface-area 827.4639 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1121.76600153 1336.02275927 -2457.78876080 -4188.86273450 1731.07397369 -0.03267977 -2239.53585717 1117.76985564 2.00357511 63.000030431118 63.000030431118 126.000060862236 -87.321723880985 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 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129.6644 129.7416 129.9865 130.4111 131.1709 131.3785 131.5801 131.9408 132.2024 132.4742 132.7851 133.0599 133.3343 133.7143 133.7728 134.6595 135.0372 135.4843 135.9064 136.1983 137.2927 137.7428 138.3545 138.8117 139.0126 139.7676 140.2593 140.3674 141.0817 141.5873 141.7090 141.8413 142.1684 142.2340 142.3513 142.7249 143.1264 143.3605 143.6244 143.8496 144.5655 144.7154 145.4847 145.6270 145.7669 146.0918 146.3239 146.4208 146.7922 147.0237 147.4010 147.9234 148.1823 148.3920 148.5735 148.7348 149.2541 149.3609 149.4956 149.8683 150.0354 150.7550 151.3217 151.7096 152.2924 152.4649 152.9504 153.0603 153.5022 153.9704 153.9986 154.5130 154.8505 155.0023 155.3581 155.6890 156.2155 156.6876 157.4325 157.9253 158.0238 159.3398 159.7365 159.8313 160.7281 162.2950 162.9562 163.5404 165.2487 167.6505 168.5108 169.7766 170.7283 172.2156 174.3861 174.7301 176.5693 176.6496 177.7200 178.2427 179.7268 181.9586 183.9899 185.0296 185.2102 185.6682 186.3453 188.5890 189.6633 190.5819 192.0984 193.2611 195.8561 196.3919 199.5011 210.5041 212.6578 215.0890 257.3867 264.1018 274.6195 619.2826 621.8137 632.3783 633.2974 634.9053 635.5267 636.4617 642.0575 645.9048 650.1037 657.5154 893.6088 897.8208 1190.5413 1199.0359 1201.1469 -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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 0.849138 -0.477341 -0.490668 -0.483810 -0.085221 -0.147350 0.039856 0.410560 -0.073707 0.057151 -0.256096 -0.275267 -0.122027 -0.172023 -0.183993 -0.087789 0.093391 0.185443 0.103578 0.093979 0.090878 0.106062 0.095149 0.101171 0.145245 0.154059 0.163396 0.166235 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 S O O O N N C C C C C C C C C C H H H H H H H H H H H H 15.1509 8.4773 8.4907 8.4838 7.0852 7.1474 5.9601 5.5894 6.0737 5.9428 6.2561 6.2753 6.1220 6.1720 6.1840 6.0878 0.9066 0.8146 0.8964 0.9060 0.9091 0.8939 0.9049 0.8988 0.8548 0.8459 0.8366 0.8338 16.0000 8.0000 8.0000 8.0000 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