Orca 4.2.1 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 S O N 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 1 2 3 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.2335,.7592,-1.5713;-1.8276,-.1081,2.0455;-1.5509,-.2254,-.2291;1.1362,-1.7877,.9431;.4563,-2.8727,.114;1.8934,-.7384,.1393;-.5566,-2.4228,-.9365;2.543,.3138,1.0303;-1.7697,-1.6508,-.423;3.3749,1.349,.2794;2.567,2.2299,-.6633;-1.587,.4377,.97;-1.3069,1.8445,.7355;-1.1066,2.1341,-.5592;1.8376,-2.2797,1.6248;.4046,-1.298,1.5902;-.0423,-3.5686,.7955;1.2244,-3.4587,-.3998;1.218,-.2489,-.5665;2.6627,-1.2286,-.4685;-.9462,-3.319,-1.4245;-.0632,-1.8572,-1.7328;3.1801,-.1878,1.7657;1.7631,.8266,1.6053;-2.1066,-2.047,.5346;-2.6024,-1.7729,-1.118;3.8845,1.9862,1.0073;4.166,.8411,-.281;1.7783,2.7604,-.1262;3.2003,2.9786,-1.1415;2.0902,1.656,-1.459;-1.2748,2.5657,1.5377;-.8923,3.097,-.9986; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1087.8744342519 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR 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 LIBINT 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 5.382e-05 Time for diagonalization 0.535 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.388 sec Total time needed 0.926 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.2335,.7592,-1.5713;-1.8276,-.1081,2.0455;-1.5509,-.2254,-.2291;1.1362,-1.7877,.9431;.4563,-2.8727,.114;1.8934,-.7384,.1393;-.5566,-2.4228,-.9365;2.543,.3138,1.0303;-1.7697,-1.6508,-.423;3.3749,1.349,.2794;2.567,2.2299,-.6633;-1.587,.4377,.97;-1.3069,1.8445,.7355;-1.1066,2.1341,-.5592;1.8376,-2.2797,1.6248;.4046,-1.298,1.5902;-.0423,-3.5686,.7955;1.2244,-3.4587,-.3998;1.218,-.2489,-.5665;2.6627,-1.2286,-.4685;-.9462,-3.319,-1.4245;-.0632,-1.8572,-1.7328;3.1801,-.1878,1.7657;1.7631,.8266,1.6053;-2.1066,-2.047,.5346;-2.6024,-1.7729,-1.118;3.8845,1.9862,1.0073;4.166,.8411,-.281;1.7783,2.7604,-.1262;3.2003,2.9786,-1.1415;2.0902,1.656,-1.459;-1.2748,2.5657,1.5377;-.8923,3.097,-.9986; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.2335,.7592,-1.5713;-1.8276,-.1081,2.0455;-1.5509,-.2254,-.2291;1.1362,-1.7877,.9431;.4563,-2.8727,.114;1.8934,-.7384,.1393;-.5566,-2.4228,-.9365;2.543,.3138,1.0303;-1.7697,-1.6508,-.423;3.3749,1.349,.2794;2.567,2.2299,-.6633;-1.587,.4377,.97;-1.3069,1.8445,.7355;-1.1066,2.1341,-.5592;1.8376,-2.2797,1.6248;.4046,-1.298,1.5902;-.0423,-3.5686,.7955;1.2244,-3.4587,-.3998;1.218,-.2489,-.5665;2.6627,-1.2286,-.4685;-.9462,-3.319,-1.4245;-.0632,-1.8572,-1.7328;3.1801,-.1878,1.7657;1.7631,.8266,1.6053;-2.1066,-2.047,.5346;-2.6024,-1.7729,-1.118;3.8845,1.9862,1.0073;4.166,.8411,-.281;1.7783,2.7604,-.1262;3.2003,2.9786,-1.1415;2.0902,1.656,-1.459;-1.2748,2.5657,1.5377;-.8923,3.097,-.9986; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1149 GEPOL Volume 1736.4765 GEPOL Surface-area 844.7106 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.7s -958.85278314 1087.87443425 -2046.72721739 -3470.30104454 1423.57382715 -0.02469534 -1914.37364630 955.52086316 2.00348702 58.000099701034 58.000099701034 116.000199402068 -75.352422308921 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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107.9693 108.1421 108.4265 108.5140 108.9150 109.0176 109.3198 109.5737 109.7174 110.1450 110.2083 110.2926 110.7274 110.8569 111.1428 111.4651 111.5909 111.8050 111.8767 112.0623 112.6953 112.7452 112.9734 113.2970 113.4012 113.7327 114.0054 114.2793 114.6055 114.7031 114.7878 115.0214 115.2480 115.6027 115.6612 115.9469 116.2597 116.3562 116.5134 116.7606 116.9910 117.1767 117.4837 117.5787 117.8109 117.9823 118.2626 118.4116 118.8008 119.2027 119.5817 119.6474 119.7340 119.8900 120.4108 120.6193 120.7939 121.2061 121.2980 121.5401 121.6411 121.8061 122.1837 122.5508 122.6002 123.0017 123.0632 123.3171 123.4863 123.7792 124.4679 124.7441 124.9749 125.4039 126.1173 126.1972 126.8994 127.1157 127.5803 128.0172 128.1054 128.5181 128.8796 129.7031 129.8340 129.9995 130.2768 130.4516 130.5771 130.9669 131.4004 131.6536 131.7000 132.2630 132.7629 132.9860 133.4848 133.8196 134.2386 134.4294 134.7531 135.1146 135.6462 135.9456 136.3296 136.4609 136.7649 136.8273 137.3505 137.4946 137.6399 138.1336 138.5766 138.8924 139.4533 139.8122 139.9354 140.1276 140.8633 141.1056 141.7483 141.9776 142.0745 142.3314 142.4682 143.3772 143.6548 144.1524 144.4020 144.4363 145.0747 145.7404 146.1010 146.1896 146.9797 147.4454 147.5929 147.9741 148.9819 149.3055 149.4297 149.6341 150.0200 150.4183 150.8037 150.9615 151.3953 151.9023 151.9230 152.3621 152.8969 153.2349 153.2730 153.6607 153.7471 153.8710 154.2696 154.3661 154.7792 155.3062 155.7398 155.8412 156.4213 156.6933 156.9174 157.0964 157.2340 157.6658 158.0950 158.6373 159.0450 159.3592 159.8282 159.9687 160.0340 160.6830 161.0363 161.3190 162.3282 162.9956 163.2006 166.0411 168.0909 170.8516 177.0588 177.4244 182.5189 187.2395 187.5603 189.0358 189.5513 191.7248 193.8802 195.7337 198.0409 207.3399 246.1448 260.7399 261.0044 554.3430 620.3950 637.0904 637.7399 638.9538 640.1273 641.4295 642.0937 643.2103 643.6720 644.3309 647.2212 896.6282 1200.6003 -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 S O N 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 0.113302 -0.579168 -0.045200 -0.138284 -0.145731 -0.130298 -0.136948 -0.126432 -0.094484 -0.098959 -0.280057 0.316162 -0.277526 -0.056552 0.083427 0.064671 0.077135 0.077153 0.036740 0.078877 0.094272 0.073136 0.075965 0.062930 0.101694 0.138484 0.070311 0.054160 0.074661 0.101019 0.070367 0.160846 0.184330 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 S O N 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 15.8867 8.5792 7.0452 6.1383 6.1457 6.1303 6.1369 6.1264 6.0945 6.0990 6.2801 5.6838 6.2775 6.0566 0.9166 0.9353 0.9229 0.9228 0.9633 0.9211 0.9057 0.9269 0.9240 0.9371 0.8983 0.8615 0.9297 0.9458 0.9253 0.8990 0.9296 0.8392 0.8157 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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