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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-2.0229,.3305,.2961;-.6056,.0119,-.4109;-2.7758,1.0684,-.8859;-2.8015,-1.0383,.4209;-1.9152,1.0313,1.5897;3.351,-.4605,1.2991;3.9845,.332,-.7082;.567,-.3372,.2313;1.6692,.2239,-.2717;.4364,-1.345,1.3159;3.0507,-.0114,.1909;-2.3593,2.3734,-1.318;-2.9505,-1.9634,-.6668;5.398,.2087,-.4487;1.5488,.9006,-1.1104;1.3986,-1.761,1.591;-.2099,-2.1624,.9925;-.006,-.9061,2.2124;3.6931,.6958,-1.601;-1.3963,2.3238,-1.8249;-2.2959,3.0654,-.4788;-3.1134,2.7268,-2.015;-1.9876,-2.2216,-1.1061;-3.6062,-1.5564,-1.4351;-3.4007,-2.8601,-.251;5.6625,-.7994,-.1325;5.7373,.9082,.3167;5.9362,.4255,-1.3662; 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 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 641 ENuc 1109.3360141907 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 5.583e-05 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.256 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-2.0229,.3305,.2961;-.6056,.0119,-.4109;-2.7758,1.0684,-.8859;-2.8015,-1.0383,.4209;-1.9152,1.0313,1.5897;3.351,-.4605,1.2991;3.9845,.332,-.7082;.567,-.3372,.2313;1.6692,.2239,-.2717;.4364,-1.345,1.3159;3.0507,-.0114,.1909;-2.3593,2.3734,-1.318;-2.9506,-1.9634,-.6668;5.398,.2087,-.4487;1.5488,.9006,-1.1104;1.3986,-1.761,1.591;-.2099,-2.1624,.9925;-.006,-.9061,2.2124;3.6931,.6958,-1.601;-1.3963,2.3238,-1.8249;-2.2959,3.0654,-.4788;-3.1134,2.7268,-2.015;-1.9876,-2.2216,-1.1061;-3.6062,-1.5564,-1.4351;-3.4007,-2.8601,-.251;5.6625,-.7994,-.1325;5.7373,.9082,.3167;5.9362,.4255,-1.3662; 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" 209.0523609999999 AuxInfo=1/0/N:10,14,12,13,9,8,11,7,6,5,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,9.1,10.1,14.4/rA:28nP4OOOO1O1NC3C3CC3CCCHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s6s7s9;s3;s4;s7;s9;s10;s10;s10;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-2.0229,.3305,.2961;-.6056,.0119,-.4109;-2.7758,1.0684,-.8859;-2.8015,-1.0383,.4209;-1.9152,1.0313,1.5897;3.351,-.4605,1.2991;3.9845,.332,-.7082;.567,-.3372,.2313;1.6692,.2239,-.2717;.4364,-1.345,1.3159;3.0507,-.0114,.1909;-2.3593,2.3734,-1.318;-2.9505,-1.9634,-.6668;5.398,.2087,-.4487;1.5488,.9006,-1.1104;1.3986,-1.761,1.591;-.2099,-2.1624,.9925;-.006,-.9061,2.2124;3.6931,.6958,-1.601;-1.3963,2.3238,-1.8249;-2.2959,3.0654,-.4788;-3.1134,2.7268,-2.015;-1.9876,-2.2216,-1.1061;-3.6062,-1.5564,-1.4351;-3.4007,-2.8601,-.251;5.6625,-.7994,-.1325;5.7373,.9082,.3167;5.9362,.4255,-1.3662; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1759 GEPOL Volume 1394.3730 GEPOL Surface-area 883.5367 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1047.62898006 1109.33601419 -2156.96499425 -3642.09665880 1485.13166455 -0.05141169 -2091.40599972 1043.77701966 2.00369041 58.999963204737 58.999963204737 117.999926409475 -81.881695084868 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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81.5510 81.7515 81.9364 82.0673 82.3396 82.6526 82.9340 83.1582 83.2806 83.3043 83.6357 83.8695 83.9251 84.4248 84.6012 84.7648 85.1465 85.3129 85.6234 85.7341 86.1043 86.3156 86.6801 87.0267 87.3295 87.4134 87.8740 87.9290 88.4308 88.4772 88.9495 89.0767 89.4547 89.6930 90.0759 90.1424 90.8039 91.4064 92.1093 92.5700 92.8621 92.9907 93.2250 93.4509 93.6214 93.9418 94.2876 94.3657 94.9399 95.5167 95.7472 95.8932 96.0654 96.4408 96.7397 96.9736 97.0608 97.3178 97.4615 97.5749 97.6733 97.8509 98.1385 98.3168 98.7986 99.2124 99.4936 100.1027 100.6425 100.8635 100.9643 101.1606 101.3920 101.4633 101.6684 101.9939 102.2320 102.2629 102.5275 102.9258 103.1027 104.3016 104.7425 105.1779 105.5789 106.1505 106.3913 106.4918 106.7020 106.9876 107.1181 107.5249 107.6258 108.0419 108.3696 108.5836 108.9685 109.7348 110.0445 110.2594 110.7533 111.2174 111.5490 112.0477 112.3664 112.4527 112.7605 113.0322 113.2984 113.8687 114.2931 114.4529 114.5964 114.6570 115.0813 115.1749 115.3189 116.2115 116.5733 116.6269 116.9199 117.1384 117.3815 117.4263 117.5861 117.8502 118.2194 118.5152 118.8365 118.8578 119.8617 120.8756 121.0815 121.6743 122.3488 123.2148 124.1077 124.4305 124.5216 124.8484 125.9375 125.9795 126.2093 126.4648 127.0268 127.3728 127.7333 128.9909 130.0587 130.3428 130.9131 131.7913 132.1120 132.4868 132.6519 132.7588 132.9689 133.8195 134.3564 135.3464 136.4795 136.7018 136.8236 137.0049 137.0391 137.2104 137.4023 137.8645 138.2857 138.7624 139.2643 139.8094 139.9449 140.7793 141.3417 141.3757 141.5953 142.2995 142.5530 143.1977 143.2290 143.5783 143.7778 143.9433 144.1279 144.3469 144.5637 144.8273 144.9764 145.2018 145.4259 145.8123 146.0976 146.3631 146.3690 146.8267 146.9076 147.1934 147.5954 147.7276 148.1449 148.4053 148.7605 149.1493 149.2874 149.4399 149.7241 150.0846 150.6614 151.4772 151.6401 151.7549 152.0935 152.8070 153.0115 153.5279 153.6280 153.8586 154.2477 154.8454 154.9173 155.1983 155.3115 155.8202 156.0046 156.3846 156.5381 157.0391 157.4160 158.5887 160.5980 160.8910 161.5189 163.2101 163.6656 164.1141 165.4282 167.3610 167.6698 167.8738 169.3550 169.7618 170.1010 170.5051 171.8553 175.4195 175.7701 176.6207 177.8271 178.0104 178.3545 179.3462 180.4802 181.3268 181.8487 182.4832 183.2611 183.7245 185.4267 185.9261 186.2471 188.8852 189.6215 190.5448 190.9526 191.6394 191.8300 192.3450 193.7706 195.5652 196.9952 198.4137 199.3345 200.0636 200.4417 201.9535 204.0374 229.8855 233.0311 238.7665 469.8260 620.3017 638.2543 642.0509 642.2205 642.5188 646.2695 647.8829 899.3178 1193.9152 1198.5190 1200.5611 1201.5216 1206.6101 -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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.935768 -0.322467 -0.345559 -0.352974 -0.634908 -0.593906 -0.184723 0.204178 -0.250044 -0.234898 0.421984 -0.107944 -0.111589 -0.165403 0.133863 0.105937 0.121589 0.114947 0.182276 0.124634 0.118738 0.129181 0.120571 0.128845 0.130897 0.103725 0.112090 0.115190 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 14.0642 8.3225 8.3456 8.3530 8.6349 8.5939 7.1847 5.7958 6.2500 6.2349 5.5780 6.1079 6.1116 6.1654 0.8661 0.8941 0.8784 0.8851 0.8177 0.8754 0.8813 0.8708 0.8794 0.8712 0.8691 0.8963 0.8879 0.8848 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 0.9358 -0.3225 -0.3456 -0.3530 -0.6349 -0.5939 -0.1847 0.2042 -0.2500 -0.2349 0.4220 -0.1079 -0.1116 -0.1654 0.1339 0.1059 0.1216 0.1149 0.1823 0.1246 0.1187 0.1292 0.1206 0.1288 0.1309 0.1037 0.1121 0.1152 5.5891 2.0759 2.1072 2.0923 1.9660 1.9022 3.2072 3.7862 3.8722 3.9057 4.1243 3.8308 3.8243 3.9061 1.0176 1.0323 0.9974 1.0114 1.0002 0.9899 0.9934 0.9890 0.9904 0.9939 0.9884 0.9941 0.9899 0.9982 5.5891 2.0759 2.1072 2.0923 1.9660 1.9022 3.2072 3.7862 3.8722 3.9057 4.1243 3.8308 3.8243 3.9061 1.0176 1.0323 0.9974 1.0114 1.0002 0.9899 0.9934 0.9890 0.9904 0.9939 0.9884 0.9941 0.9899 0.9982 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0667 1.2311 1.2299 1.9188 0.9304 0.8593 0.8487 1.7423 1.3079 0.9061 0.9635 1.7945 0.9627 1.0314 0.9708 0.9844 0.9741 0.9664 0.9794 0.9747 0.9762 0.9745 0.9802 0.9758 0.9809 0.9820 0.9805 0 1 0 2 0 3 0 4 1 7 2 11 3 12 5 10 6 10 6 13 6 18 7 8 7 9 8 10 8 14 9 15 9 16 9 17 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 -0.010818967 -1047.639799024320 9.50198 -9.30980 0.19218 -2.16072 2.04745 -0.11327 -6.81296 2.84908 -3.96388 3.97015 10.09133