Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O 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 H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2191,-1.1163,.0878;3.3044,-1.8623,.382;-2.8522,-1.8679,1.4863;3.9401,.4274,-1.7105;4.3101,.8552,-.3337;2.922,.2975,-.5841;3.6142,1.4797,-2.7424;4.598,-.7946,-2.3005;4.4822,2.2825,.043;2.5424,-.9986,.0015;4.1634,2.8008,1.2318;4.3934,4.2484,1.5407;3.5558,2.0029,2.3436;.6905,-2.3062,.6993;-.7845,-2.1613,.734;-1.6928,-2.1911,-.374;-1.5479,-1.9594,1.8313;-2.9319,-2.0094,.1365;-4.2743,-1.8947,-.4855;-4.822,-.4881,-.4149;-5.9839,-.2053,.2938;-4.1623,.5526,-1.0658;-6.4827,1.0912,.3486;-4.6565,1.8467,-1.0127;-5.8203,2.1207,-.3034;4.9659,.1603,.186;2.1175,1.0231,-.6203;3.0929,2.3368,-2.3171;2.9794,1.0626,-3.5258;4.5255,1.8455,-3.2188;3.9337,-1.2979,-3.004;4.9091,-1.5184,-1.5519;5.4904,-.4961,-2.8521;4.926,2.9355,-.7036;4.8206,4.7872,.6953;3.459,4.7419,1.8196;5.0683,4.3638,2.3925;3.4451,.9461,2.1081;4.1641,2.081,3.2481;2.5693,2.3955,2.6035;1.0899,-2.4191,1.7084;.9865,-3.1792,.1153;-1.4484,-2.3318,-1.4152;-1.312,-1.8743,2.8807;-4.9731,-2.5878,-.0104;-4.182,-2.207,-1.5276;-6.5063,-1.0051,.805;-3.2536,.3475,-1.6202;-7.3893,1.2948,.9036;-4.1341,2.6434,-1.5264;-6.2068,3.1306,-.2608; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2045.1060095372 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 8.072e-06 Time for diagonalization 0.310 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.263 sec Total time needed 0.578 sec 8 8 8 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 1 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2191,-1.1163,.0878;3.3044,-1.8623,.382;-2.8522,-1.8679,1.4863;3.9401,.4274,-1.7105;4.3101,.8552,-.3337;2.922,.2975,-.5841;3.6142,1.4797,-2.7424;4.598,-.7946,-2.3005;4.4822,2.2825,.043;2.5424,-.9986,.0015;4.1634,2.8008,1.2318;4.3934,4.2484,1.5407;3.5558,2.0029,2.3436;.6905,-2.3062,.6993;-.7845,-2.1613,.734;-1.6928,-2.1911,-.374;-1.5479,-1.9594,1.8313;-2.9319,-2.0094,.1365;-4.2743,-1.8947,-.4855;-4.822,-.4881,-.4149;-5.9839,-.2053,.2938;-4.1623,.5526,-1.0658;-6.4827,1.0912,.3486;-4.6565,1.8467,-1.0127;-5.8203,2.1207,-.3034;4.9659,.1603,.186;2.1175,1.0231,-.6203;3.0929,2.3368,-2.3171;2.9794,1.0626,-3.5258;4.5255,1.8455,-3.2188;3.9337,-1.2979,-3.004;4.9091,-1.5184,-1.5519;5.4904,-.4961,-2.8521;4.926,2.9355,-.7036;4.8206,4.7872,.6953;3.459,4.7419,1.8196;5.0683,4.3638,2.3925;3.4451,.9461,2.1081;4.1641,2.081,3.2481;2.5693,2.3955,2.6035;1.0899,-2.4191,1.7084;.9865,-3.1792,.1153;-1.4484,-2.3318,-1.4152;-1.312,-1.8743,2.8807;-4.9731,-2.5878,-.0104;-4.182,-2.207,-1.5276;-6.5063,-1.0051,.805;-3.2536,.3475,-1.6202;-7.3893,1.2948,.9036;-4.1341,2.6434,-1.5264;-6.2068,3.1306,-.2608; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2191,-1.1163,.0878;3.3044,-1.8623,.382;-2.8522,-1.8679,1.4863;3.9401,.4274,-1.7105;4.3101,.8552,-.3337;2.922,.2975,-.5841;3.6142,1.4797,-2.7424;4.598,-.7946,-2.3005;4.4822,2.2825,.043;2.5424,-.9986,.0015;4.1634,2.8008,1.2318;4.3934,4.2484,1.5407;3.5558,2.0029,2.3436;.6905,-2.3062,.6993;-.7845,-2.1613,.734;-1.6928,-2.1911,-.374;-1.5479,-1.9594,1.8313;-2.9319,-2.0094,.1365;-4.2743,-1.8947,-.4855;-4.822,-.4881,-.4149;-5.9839,-.2053,.2938;-4.1623,.5526,-1.0658;-6.4827,1.0912,.3486;-4.6565,1.8467,-1.0127;-5.8203,2.1207,-.3034;4.9659,.1603,.186;2.1175,1.0231,-.6203;3.0929,2.3368,-2.3171;2.9794,1.0626,-3.5258;4.5255,1.8455,-3.2188;3.9337,-1.2979,-3.004;4.9091,-1.5184,-1.5519;5.4904,-.4961,-2.8521;4.926,2.9355,-.7036;4.8206,4.7872,.6953;3.459,4.7419,1.8196;5.0683,4.3638,2.3925;3.4451,.9461,2.1081;4.1641,2.081,3.2481;2.5693,2.3955,2.6035;1.0899,-2.4191,1.7084;.9865,-3.1792,.1153;-1.4484,-2.3318,-1.4152;-1.312,-1.8743,2.8807;-4.9731,-2.5878,-.0104;-4.182,-2.207,-1.5276;-6.5063,-1.0051,.805;-3.2536,.3475,-1.6202;-7.3893,1.2948,.9036;-4.1341,2.6434,-1.5264;-6.2068,3.1306,-.2608; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 3058 GEPOL Volume 2430.1611 GEPOL Surface-area 1448.6313 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1079.74078210 2045.10600954 -3124.84679164 -5529.27235873 2404.42556709 -0.03067342 -2154.60373291 1074.86295081 2.00453810 91.000028687234 91.000028687234 182.000057374467 -106.460858461594 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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39.3610 39.4684 39.4942 39.7032 40.0559 40.0641 40.2905 40.3354 40.4275 40.5295 40.6431 40.7166 40.8861 40.9252 41.0557 41.3062 41.4028 41.6126 41.8281 41.8939 42.0004 42.0966 42.2640 42.4164 42.5119 42.5702 42.6192 42.7696 43.0017 43.1134 43.1635 43.2699 43.4042 43.5032 43.6163 43.6867 43.7915 43.9025 44.0898 44.2310 44.3215 44.3992 44.4995 44.7387 44.9031 44.9934 45.1358 45.2103 45.3056 45.4148 45.6363 45.7627 45.8470 46.0074 46.0951 46.2238 46.2427 46.4104 46.5991 46.7989 46.9270 47.1363 47.3212 47.4520 47.5889 47.7199 47.9205 48.0370 48.3346 48.4120 48.4794 48.6905 48.8480 49.1011 49.1741 49.3613 49.6481 49.8407 49.9886 50.2874 50.6069 50.6297 50.8700 51.3423 51.5600 51.6410 51.8168 51.9769 52.4546 52.9110 52.9190 53.3511 53.3640 53.3984 53.7743 54.1074 54.5301 54.6091 54.8083 55.3574 55.3603 55.7687 55.7921 56.2999 56.4857 56.6015 56.7203 56.9371 57.3513 57.4146 57.6370 57.7719 58.0675 58.2861 58.4029 58.6134 58.7193 59.0093 59.2581 59.2953 59.6619 59.9055 60.1728 60.7065 60.7783 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84.6532 84.7606 84.8145 85.0428 85.1589 85.2046 85.3125 85.4051 85.4563 85.6658 85.7039 85.7826 86.0251 86.0518 86.1432 86.3494 86.4064 86.5260 86.7080 86.7515 86.9558 87.0896 87.1793 87.2079 87.2988 87.5427 87.8441 87.8932 88.0524 88.2285 88.2382 88.3362 88.6684 88.7728 88.9177 88.9546 89.1240 89.2662 89.3295 89.4033 89.6167 89.7813 89.9287 89.9841 90.1056 90.1751 90.2416 90.3983 90.7307 90.7863 90.9491 91.0402 91.2017 91.4515 91.4947 91.6447 91.9523 92.0745 92.1122 92.1872 92.2870 92.5111 92.5382 92.7564 92.8974 92.9654 93.1330 93.1787 93.3293 93.3987 93.4349 93.6018 93.7199 93.7685 93.8909 94.1619 94.2636 94.3584 94.4831 94.6472 94.7674 95.0015 95.1240 95.2159 95.3025 95.4170 95.5110 95.6392 95.7543 95.8846 96.1680 96.2700 96.3626 96.5022 96.7514 97.0008 97.0723 97.2119 97.2715 97.3599 97.5229 97.5674 97.7043 97.8358 97.9710 98.1094 98.2368 98.3134 98.5240 98.7337 98.8279 99.0089 99.0388 99.1501 99.3440 99.3787 99.4836 99.5753 99.6557 99.8181 99.9831 100.1385 100.2892 100.4150 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1.0011 1.0032 1.0061 0.9964 0.9960 1.0135 0.9993 0.9983 1.0018 0.9927 1.0064 0.9938 1.0098 1.0052 1.0032 1.0027 0.9901 0.9909 0.9895 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 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 1.1904 0.8542 1.8182 1.1318 1.0516 0.9520 0.8602 0.9276 0.9453 0.9001 0.9592 1.0034 1.0156 1.0287 0.9921 0.9901 0.9967 0.9958 0.9854 0.9902 1.8568 0.9967 0.9634 0.9614 0.9988 0.9804 0.9814 0.9994 0.9842 0.9833 0.9613 0.9831 0.9717 1.1788 1.6688 1.6543 0.9689 0.9682 0.9183 0.8919 1.0045 1.0099 1.3691 1.3553 1.4266 0.9868 1.4562 0.9752 1.4148 0.9828 1.3953 0.9814 0.9798 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.021902268 -1079.762684372248 21.54015 -22.23948 -0.69933 16.05965 -15.37881 0.68084 -4.44654 3.97692 -0.46962 1.08312 2.75307