Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 58 F F F F F F N N N N C C C C C 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 470.28471919999964 AuxInfo=1/0/N:14,15,24,26,25,27,20,21,30,32,31,33,18,19,12,13,22,23,28,29,17,16,11,34,35,1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(17,18)(19,20)(24,25)(26,27,28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,33.2,34.2/rA:59nFFFFFFNN2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s7s11;s8s11;s11;s11;s7s8s9;s10;s17;s17;s18;s19;s20;s21;s22;s23;s22;s23;;;s24s28;s25s29;s26s28;s27s29;s1s2s3s28;s4s5s6s29;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s9;s18;s19;s20;s21;s24;s25;s26;s27;s30;s31;s32;s33;/rC:-6.7392,-4.9994,-.9783;-5.5477,-6.3788,.1557;-6.73,-4.8972,1.1701;8.3693,-.4602,-.7161;8.0401,-1.1523,1.2924;7.6515,-2.4579,-.3657;-.326,4.6312,-.098;-2.6612,4.6104,-.4369;-1.5284,2.6549,-.1774;-.3917,2.0005,-.0448;-1.4711,6.761,.1175;-.2066,6.0479,-.3508;-2.6576,6.0536,-.5436;-1.4225,8.2143,-.3343;-1.5936,6.6996,1.6393;-1.5301,4.0396,-.2551;-.3402,.7133,.0447;-1.5192,-.1434,.1167;.9945,.1136,.1155;-1.5271,-1.4441,-.2061;2.1304,.756,-.1889;-2.676,-2.3393,-.1061;3.4842,.2194,-.0933;-2.5825,-3.6101,-.6772;3.7871,-1.0703,.3605;-3.8642,-1.9943,.5453;4.5447,1.0393,-.4841;-4.8038,-4.1493,.0468;6.1348,-.693,-.0132;-3.6331,-4.5077,-.6083;5.092,-1.5214,.3988;-4.9166,-2.886,.619;5.8552,.5951,-.446;-5.9506,-5.1042,.1029;7.5439,-1.1873,.0454;-.0468,6.2472,-1.4175;.669,6.4238,.1805;-2.6929,6.3397,-1.6023;-3.5855,6.4379,-.1101;-.5851,8.7432,.1253;-2.3375,8.7409,-.0564;-1.3113,8.2918,-1.4178;-.7259,7.1551,2.1211;-1.6818,5.6801,2.0155;-2.4791,7.2454,1.9712;.4971,4.0526,-.132;-2.4205,2.1931,-.3102;-2.4388,.3126,.4686;1.0309,-.9149,.4546;-.6266,-1.9039,-.5994;2.0735,1.7784,-.548;-1.6711,-3.9017,-1.1835;3.001,-1.7387,.6856;-3.9765,-1.0275,1.0173;4.3402,2.0444,-.8305;-3.5207,-5.4823,-1.064;5.2866,-2.5261,.7512;-5.8179,-2.5854,1.1357;6.6422,1.266,-.7612; 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 1979 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 256 Dim 1421 ENuc 3340.0311639493 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 6.979e-06 Time for diagonalization 0.954 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.799 sec Total time needed 1.765 sec 9 9 9 9 9 9 7 7 7 7 6 6 6 6 6 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 1 470.28471919999964 AuxInfo=1/0/N:14,15,24,26,25,27,20,21,30,32,31,33,18,19,12,13,22,23,28,29,17,16,11,34,35,1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(17,18)(19,20)(24,25)(26,27,28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,33.2,34.2/rA:59nFFFFFFNN2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s7s11;s8s11;s11;s11;s7s8s9;s10;s17;s17;s18;s19;s20;s21;s22;s23;s22;s23;;;s24s28;s25s29;s26s28;s27s29;s1s2s3s28;s4s5s6s29;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s9;s18;s19;s20;s21;s24;s25;s26;s27;s30;s31;s32;s33;/rC:-6.7392,-4.9994,-.9783;-5.5477,-6.3788,.1557;-6.73,-4.8972,1.1701;8.3693,-.4602,-.7161;8.0401,-1.1523,1.2924;7.6515,-2.4579,-.3657;-.326,4.6312,-.098;-2.6612,4.6104,-.4369;-1.5284,2.6549,-.1774;-.3917,2.0005,-.0448;-1.4711,6.761,.1175;-.2066,6.0479,-.3508;-2.6576,6.0536,-.5436;-1.4225,8.2143,-.3343;-1.5936,6.6996,1.6393;-1.5301,4.0396,-.2551;-.3402,.7133,.0447;-1.5192,-.1434,.1167;.9945,.1136,.1155;-1.5271,-1.4441,-.2061;2.1304,.756,-.1889;-2.676,-2.3393,-.1061;3.4842,.2194,-.0933;-2.5825,-3.6101,-.6772;3.7871,-1.0703,.3605;-3.8642,-1.9943,.5453;4.5447,1.0394,-.4841;-4.8038,-4.1493,.0468;6.1348,-.693,-.0132;-3.6331,-4.5077,-.6083;5.092,-1.5214,.3988;-4.9166,-2.886,.619;5.8552,.5951,-.446;-5.9506,-5.1042,.1029;7.5439,-1.1873,.0454;-.0468,6.2472,-1.4175;.669,6.4238,.1805;-2.6929,6.3397,-1.6023;-3.5855,6.4379,-.1101;-.5851,8.7432,.1253;-2.3375,8.7409,-.0564;-1.3113,8.2918,-1.4178;-.7259,7.1551,2.1211;-1.6818,5.6801,2.0155;-2.4791,7.2454,1.9712;.4971,4.0526,-.132;-2.4205,2.1931,-.3102;-2.4388,.3126,.4686;1.0309,-.9149,.4546;-.6266,-1.9039,-.5994;2.0735,1.7784,-.548;-1.6711,-3.9017,-1.1835;3.001,-1.7387,.6856;-3.9765,-1.0275,1.0173;4.3402,2.0444,-.8305;-3.5207,-5.4823,-1.064;5.2866,-2.5261,.7512;-5.8179,-2.5854,1.1357;6.6422,1.266,-.7612; 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" 470.28471919999964 AuxInfo=1/0/N:14,15,24,26,25,27,20,21,30,32,31,33,18,19,12,13,22,23,28,29,17,16,11,34,35,1,2,3,4,5,6,7,8,10,9/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(17,18)(19,20)(24,25)(26,27,28,29,30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,33.2,34.2/rA:59nFFFFFFNN2NN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s7s11;s8s11;s11;s11;s7s8s9;s10;s17;s17;s18;s19;s20;s21;s22;s23;s22;s23;;;s24s28;s25s29;s26s28;s27s29;s1s2s3s28;s4s5s6s29;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s7;s9;s18;s19;s20;s21;s24;s25;s26;s27;s30;s31;s32;s33;/rC:-6.7392,-4.9994,-.9783;-5.5477,-6.3788,.1557;-6.73,-4.8972,1.1701;8.3693,-.4602,-.7161;8.0401,-1.1523,1.2924;7.6515,-2.4579,-.3657;-.326,4.6312,-.098;-2.6612,4.6104,-.4369;-1.5284,2.6549,-.1774;-.3917,2.0005,-.0448;-1.4711,6.761,.1175;-.2066,6.0479,-.3508;-2.6576,6.0536,-.5436;-1.4225,8.2143,-.3343;-1.5936,6.6996,1.6393;-1.5301,4.0396,-.2551;-.3402,.7133,.0447;-1.5192,-.1434,.1167;.9945,.1136,.1155;-1.5271,-1.4441,-.2061;2.1304,.756,-.1889;-2.676,-2.3393,-.1061;3.4842,.2194,-.0933;-2.5825,-3.6101,-.6772;3.7871,-1.0703,.3605;-3.8642,-1.9943,.5453;4.5447,1.0393,-.4841;-4.8038,-4.1493,.0468;6.1348,-.693,-.0132;-3.6331,-4.5077,-.6083;5.092,-1.5214,.3988;-4.9166,-2.886,.619;5.8552,.5951,-.446;-5.9506,-5.1042,.1029;7.5439,-1.1873,.0454;-.0468,6.2472,-1.4175;.669,6.4238,.1805;-2.6929,6.3397,-1.6023;-3.5855,6.4379,-.1101;-.5851,8.7432,.1253;-2.3375,8.7409,-.0564;-1.3113,8.2918,-1.4178;-.7259,7.1551,2.1211;-1.6818,5.6801,2.0155;-2.4791,7.2454,1.9712;.4971,4.0526,-.132;-2.4205,2.1931,-.3102;-2.4388,.3126,.4686;1.0309,-.9149,.4546;-.6266,-1.9039,-.5994;2.0735,1.7784,-.548;-1.6711,-3.9017,-1.1835;3.001,-1.7387,.6856;-3.9765,-1.0275,1.0173;4.3402,2.0444,-.8305;-3.5207,-5.4823,-1.064;5.2866,-2.5261,.7512;-5.8179,-2.5854,1.1357;6.6422,1.266,-.7612; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F N C H 1.7300 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 3389 GEPOL Volume 3227.8169 GEPOL Surface-area 1823.7286 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -1785.38649454 3340.03116395 -5125.41765849 -9085.85006831 3960.43240983 -0.03925628 -3563.76021972 1778.37372518 2.00394336 127.999934647889 127.999934647889 255.999869295778 -163.506278676635 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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118.1883 118.2495 118.4583 118.5272 118.7308 118.7734 118.8525 119.0408 119.1193 119.1822 119.2254 119.3959 119.5821 119.6129 119.7997 119.8574 120.0131 120.2843 120.4634 120.5935 120.6502 120.9047 121.0818 121.3615 121.5538 121.7900 121.8331 122.0526 122.0590 122.2005 122.2856 122.4266 122.5644 122.7595 122.8053 123.0336 123.1037 123.4272 123.5095 123.7576 123.8716 124.0136 124.4470 124.7850 124.7956 124.9006 125.1279 125.5443 125.6637 126.1045 126.2591 126.7745 127.0482 127.4634 127.5538 127.7215 128.0634 128.1410 128.3318 128.3486 128.4848 128.5704 128.7531 128.9645 129.1389 129.5512 129.6916 129.7654 129.9567 130.1280 130.1624 130.7511 130.7885 130.9892 131.1504 131.3400 131.4324 131.5306 131.6220 131.6965 131.8807 132.0368 132.1014 132.2179 132.3958 132.5602 132.8209 133.1431 133.2276 133.3387 133.4412 133.5727 133.9263 134.3867 134.5292 134.6090 134.7985 134.9454 135.2024 135.3118 135.7130 135.8514 136.0365 136.2485 136.7160 136.8332 136.9660 137.1096 137.4207 137.5891 137.6883 137.9180 138.0452 138.2225 138.3968 138.4424 138.6861 138.7046 138.9756 139.1251 139.1540 139.5086 139.8262 139.9616 140.2561 140.4681 140.5441 141.0658 141.1700 141.3077 141.4177 141.7667 141.9662 142.3495 142.4815 142.6053 142.8136 142.9824 143.6127 143.6732 143.9594 144.1875 144.3350 144.6780 144.7640 145.1910 145.4716 145.7962 146.0864 146.1922 146.3922 146.4635 146.5573 146.5823 146.8633 147.0526 147.3692 147.5719 147.7085 147.8070 147.9600 148.0633 148.3557 148.4186 148.7485 148.7626 148.9369 149.1604 149.3502 149.5886 149.7850 150.0428 150.3710 150.5131 150.5949 150.9161 151.0756 151.1673 151.3283 151.3730 151.6057 151.7558 152.2907 152.4834 152.6886 153.1458 153.3063 153.5411 154.4425 154.5070 154.9884 155.1980 155.3203 155.6135 155.9803 156.7832 157.1259 157.5376 157.5973 157.9200 158.0486 158.1031 158.2814 158.3896 158.6344 158.8316 159.0073 159.1713 159.5003 159.7543 160.0405 160.3435 160.6629 160.8991 161.3244 161.6195 161.9400 162.8491 163.1586 163.6273 163.8402 164.1068 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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 F F F F F F N N N N C C C C C 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 9.1848 9.1845 9.1842 9.1836 9.1854 9.1859 7.2556 7.4977 7.0180 7.2344 5.7809 6.0970 6.0635 6.3395 6.3492 5.7298 5.8363 6.1015 6.1852 6.0788 6.0470 5.9701 5.9785 6.1502 6.1878 6.1872 6.1662 6.0337 6.0397 6.1613 6.1734 6.1578 6.1474 5.4456 5.4455 0.8980 0.8956 0.9146 0.9185 0.9023 0.9021 0.9078 0.9042 0.9027 0.9033 0.8322 0.8406 0.8841 0.8673 0.8760 0.8817 0.8517 0.8516 0.8525 0.8537 0.8480 0.8490 0.8479 0.8474 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 7.0000 7.0000 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 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 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