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 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9976,.9027,.1513;1.3985,-2.394,1.8109;.4568,-.487,-.0568;1.6811,.8232,1.2965;-2.012,1.8918,-1.1864;-.5414,1.2133,1.0232;2.2679,-3.2725,2.5989;3.2395,-3.9006,1.5709;3.076,-3.01,.378;1.9831,-2.1941,.6195;1.3841,-4.2916,3.2831;3.0027,-2.3939,3.5948;3.7634,-2.912,-.8171;1.5681,-1.2615,-.3111;3.3407,-1.9818,-1.7652;2.2511,-1.157,-1.5123;-1.0803,1.562,-2.2664;-2.1908,3.329,-.9725;-1.2945,.1903,-2.8842;-3.3918,3.6888,-.1167;-2.6749,-.015,-3.4932;-3.6196,5.1953,-.0744;.6161,.5454,.7897;-2.7786,-1.3248,-4.2594;-4.8008,5.5747,.8052;-.4728,2.3508,1.9341;2.961,-4.9307,1.3321;4.2612,-3.9227,1.9521;.672,-3.8137,3.9573;1.9963,-4.9724,3.8747;.8301,-4.8867,2.5561;3.6607,-3.0015,4.2164;2.3041,-1.8748,4.2526;3.6185,-1.6478,3.0887;4.6164,-3.5475,-1.0177;3.8673,-1.8916,-2.7055;1.9282,-.4295,-2.247;-.0387,1.6719,-1.9386;-1.2278,2.3152,-3.0441;-2.3291,3.7698,-1.9628;-1.2823,3.7861,-.5588;-.5342,.0786,-3.6639;-1.0958,-.5991,-2.1569;-4.282,3.1952,-.517;-3.2652,3.32,.9037;-2.9065,.8196,-4.1622;-3.433,.0041,-2.707;-2.7162,5.6915,.2922;-3.7828,5.5703,-1.0889;-3.7778,-1.4687,-4.6723;-2.5642,-2.1801,-3.6155;-2.0719,-1.3562,-5.0909;-5.7243,5.1161,.4473;-4.9556,6.654,.8246;-4.6491,5.2454,1.8348;.0135,2.0729,2.8678;-1.4838,2.6693,2.1677;.0625,3.1924,1.4943; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2681.6746200887 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 5.196e-06 Time for diagonalization 0.555 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.273 sec Total time needed 0.834 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9976,.9027,.1513;1.3985,-2.394,1.8109;.4568,-.487,-.0568;1.6811,.8232,1.2965;-2.012,1.8918,-1.1864;-.5414,1.2133,1.0232;2.2679,-3.2725,2.5989;3.2395,-3.9006,1.5709;3.076,-3.01,.378;1.9831,-2.1941,.6195;1.3841,-4.2916,3.2831;3.0027,-2.3939,3.5948;3.7634,-2.912,-.8171;1.5681,-1.2615,-.3111;3.3407,-1.9818,-1.7652;2.2511,-1.157,-1.5123;-1.0803,1.562,-2.2664;-2.1908,3.329,-.9725;-1.2945,.1903,-2.8842;-3.3918,3.6888,-.1167;-2.6749,-.015,-3.4932;-3.6196,5.1953,-.0744;.6161,.5454,.7897;-2.7786,-1.3248,-4.2594;-4.8008,5.5747,.8052;-.4728,2.3508,1.9341;2.961,-4.9307,1.3321;4.2612,-3.9227,1.9521;.672,-3.8137,3.9573;1.9963,-4.9724,3.8747;.8301,-4.8867,2.5561;3.6607,-3.0015,4.2164;2.3041,-1.8748,4.2526;3.6185,-1.6478,3.0887;4.6164,-3.5475,-1.0177;3.8673,-1.8916,-2.7055;1.9282,-.4295,-2.247;-.0387,1.6719,-1.9386;-1.2278,2.3152,-3.0441;-2.329,3.7698,-1.9628;-1.2823,3.7861,-.5588;-.5342,.0786,-3.6639;-1.0958,-.5991,-2.1569;-4.282,3.1952,-.517;-3.2652,3.32,.9037;-2.9065,.8196,-4.1622;-3.433,.0041,-2.707;-2.7162,5.6915,.2922;-3.7828,5.5703,-1.0889;-3.7778,-1.4687,-4.6723;-2.5642,-2.1801,-3.6155;-2.0719,-1.3562,-5.0909;-5.7243,5.1161,.4473;-4.9556,6.654,.8246;-4.6491,5.2454,1.8348;.0135,2.0729,2.8678;-1.4838,2.6693,2.1677;.0625,3.1924,1.4943; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9976,.9027,.1513;1.3985,-2.394,1.8109;.4568,-.487,-.0568;1.6811,.8232,1.2965;-2.012,1.8918,-1.1864;-.5414,1.2133,1.0232;2.2679,-3.2725,2.5989;3.2395,-3.9006,1.5709;3.076,-3.01,.378;1.9831,-2.1941,.6195;1.3841,-4.2916,3.2831;3.0027,-2.3939,3.5948;3.7634,-2.912,-.8171;1.5681,-1.2615,-.3111;3.3407,-1.9818,-1.7652;2.2511,-1.157,-1.5123;-1.0803,1.562,-2.2664;-2.1908,3.329,-.9725;-1.2945,.1903,-2.8842;-3.3918,3.6888,-.1167;-2.6749,-.015,-3.4932;-3.6196,5.1953,-.0744;.6161,.5454,.7897;-2.7786,-1.3248,-4.2594;-4.8008,5.5747,.8052;-.4728,2.3508,1.9341;2.961,-4.9307,1.3321;4.2612,-3.9227,1.9521;.672,-3.8137,3.9573;1.9963,-4.9724,3.8747;.8301,-4.8867,2.5561;3.6607,-3.0015,4.2164;2.3041,-1.8748,4.2526;3.6185,-1.6478,3.0887;4.6164,-3.5475,-1.0177;3.8673,-1.8916,-2.7055;1.9282,-.4295,-2.247;-.0387,1.6719,-1.9386;-1.2278,2.3152,-3.0441;-2.3291,3.7698,-1.9628;-1.2823,3.7861,-.5588;-.5342,.0786,-3.6639;-1.0958,-.5991,-2.1569;-4.282,3.1952,-.517;-3.2652,3.32,.9037;-2.9065,.8196,-4.1622;-3.433,.0041,-2.707;-2.7162,5.6915,.2922;-3.7828,5.5703,-1.0889;-3.7778,-1.4687,-4.6723;-2.5642,-2.1801,-3.6155;-2.0719,-1.3562,-5.0909;-5.7243,5.1161,.4473;-4.9556,6.654,.8246;-4.6491,5.2454,1.8348;.0135,2.0729,2.8678;-1.4838,2.6693,2.1677;.0625,3.1924,1.4943; 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 3357 GEPOL Volume 2763.2826 GEPOL Surface-area 1575.0130 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.91204242 2681.67462009 -4196.58666251 -7402.84698105 3206.26031854 -0.03427440 -3024.01953937 1509.10749695 2.00384634 102.999930051437 102.999930051437 205.999860102874 -129.014377106483 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 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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154.9729 155.0668 155.3567 155.4617 155.5561 155.7366 155.9335 156.0989 156.3673 156.4602 156.5877 156.9479 157.1366 157.2802 157.3493 157.5833 157.9825 158.0742 158.2404 158.3726 158.5220 158.5943 158.7090 158.8559 159.0455 159.2309 159.6835 159.8254 159.9726 160.0650 160.7584 160.7823 161.7053 162.3127 162.4720 162.7348 163.1018 163.2208 164.3214 164.5167 165.3419 166.1269 168.4396 168.7241 169.1007 169.8216 171.9382 172.9591 176.0575 177.0881 177.9796 178.1157 180.7395 182.0756 185.6912 186.8795 188.3439 188.6948 189.4745 190.1742 191.0638 191.9695 192.6244 193.1558 194.0051 195.0293 195.8157 196.4934 198.1077 202.8207 204.3920 206.6658 207.4914 208.6887 251.0660 254.9903 262.4050 550.3270 617.7540 624.0003 633.2301 633.4717 634.8682 637.4941 638.8461 639.2730 639.5776 641.1769 642.3846 643.2053 643.2759 645.7811 646.1331 646.1970 646.7537 647.3800 650.7970 657.3258 893.1480 897.0866 1199.2264 1210.8389 1216.6470 -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 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.017179 -0.381485 -0.317295 -0.518175 -0.133477 -0.156637 0.379605 -0.112057 -0.093440 0.251212 -0.298261 -0.327005 -0.203061 0.084091 -0.164364 -0.175482 -0.117739 -0.124213 -0.139681 -0.094810 -0.066601 -0.080195 0.497566 -0.283945 -0.286076 -0.188720 0.092861 0.099674 0.100371 0.101525 0.097806 0.102621 0.099954 0.108445 0.153376 0.160191 0.151942 0.113111 0.107044 0.101192 0.094245 0.077377 0.062775 0.068945 0.058257 0.059086 0.049780 0.057934 0.061430 0.090198 0.079620 0.078833 0.079415 0.091199 0.079676 0.119994 0.113568 0.120621 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 15.9828 8.3815 8.3173 8.5182 7.1335 7.1566 5.6204 6.1121 6.0934 5.7488 6.2983 6.3270 6.2031 5.9159 6.1644 6.1755 6.1177 6.1242 6.1397 6.0948 6.0666 6.0802 5.5024 6.2839 6.2861 6.1887 0.9071 0.9003 0.8996 0.8985 0.9022 0.8974 0.9000 0.8916 0.8466 0.8398 0.8481 0.8869 0.8930 0.8988 0.9058 0.9226 0.9372 0.9311 0.9417 0.9409 0.9502 0.9421 0.9386 0.9098 0.9204 0.9212 0.9206 0.9088 0.9203 0.8800 0.8864 0.8794 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0172 -0.3815 -0.3173 -0.5182 -0.1335 -0.1566 0.3796 -0.1121 -0.0934 0.2512 -0.2983 -0.3270 -0.2031 0.0841 -0.1644 -0.1755 -0.1177 -0.1242 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5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.029889840 -1514.941932259781 -18.77516 18.87856 0.10341 14.42455 -14.33497 0.08959 -5.63497 5.26133 -0.37365 0.39791 1.01140