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 P O O O O O O N N 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 H H H 1 2 2 2 2 2 2 3 3 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 5 5 5 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.3184,-.1631,.58;2.8565,1.2314,-.0341;1.1355,.004,1.5012;-1.1059,-2.1081,-1.4439;-3.2333,1.2929,-.8278;-.5752,3.9477,-1.9788;.6747,2.1198,-1.7309;-1.5238,-1.4795,.6779;.1077,-4.3413,.2557;-1.2335,1.2728,.2206;1.6315,-2.6585,-.5936;.3928,-2.9141,.2587;1.985,-1.1986,-.8665;-.7985,-2.1146,-.2538;-2.6914,-.6961,.3631;3.7743,-.8027,1.4084;-2.3871,.7069,-.1588;-3.5842,-.5772,1.5933;-.9634,2.6663,-.0395;-.1557,3.2971,1.0929;-.2056,2.8553,-1.3384;2.475,-3.1619,-.1176;1.4943,-3.1435,-1.5635;.6003,-2.6291,1.2912;1.1988,-.7009,-1.4403;2.8814,-1.1634,-1.4898;-3.2495,-1.2027,-.4251;-1.1851,-1.4674,1.6289;4.6047,-.926,.7144;3.5419,-1.7725,1.848;4.0772,-.1288,2.2099;-.1758,-4.6229,-.676;-.6782,-4.5342,.865;-3.0593,-.0998,2.4217;-4.4706,.0123,1.3673;-3.9118,-1.5643,1.9164;-1.913,3.1947,-.1148;-.5199,.7349,.7108;2.1856,1.6527,-.6043;.0247,4.3514,.8872;-.7157,3.2286,2.024;.8074,2.8082,1.2296;-.0256,4.0846,-2.7672; 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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 970 ENuc 2142.6279251488 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 3.444e-05 Time for diagonalization 0.395 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.381 sec Total time needed 0.781 sec 15 8 8 8 8 8 8 7 7 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 1 1 1 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.3184,-.1631,.58;2.8565,1.2314,-.0341;1.1355,.004,1.5012;-1.1059,-2.1081,-1.4439;-3.2333,1.2929,-.8278;-.5752,3.9477,-1.9788;.6747,2.1198,-1.7309;-1.5238,-1.4795,.6779;.1077,-4.3413,.2557;-1.2335,1.2728,.2206;1.6315,-2.6586,-.5936;.3928,-2.9141,.2587;1.985,-1.1986,-.8665;-.7985,-2.1146,-.2538;-2.6914,-.6961,.3631;3.7743,-.8028,1.4084;-2.3871,.7069,-.1588;-3.5842,-.5772,1.5933;-.9634,2.6663,-.0395;-.1557,3.2971,1.0929;-.2056,2.8553,-1.3384;2.475,-3.1619,-.1176;1.4943,-3.1435,-1.5635;.6003,-2.6291,1.2912;1.1988,-.7009,-1.4403;2.8814,-1.1634,-1.4898;-3.2495,-1.2027,-.4251;-1.1851,-1.4674,1.6289;4.6047,-.926,.7144;3.5419,-1.7725,1.848;4.0772,-.1288,2.2099;-.1758,-4.6229,-.676;-.6782,-4.5342,.865;-3.0593,-.0998,2.4217;-4.4706,.0123,1.3673;-3.9118,-1.5643,1.9164;-1.913,3.1947,-.1148;-.5199,.7349,.7108;2.1856,1.6527,-.6043;.0247,4.3514,.8872;-.7157,3.2286,2.024;.8073,2.8082,1.2296;-.0256,4.0846,-2.7672; 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" 301.1079609999998 AuxInfo=1/0/N:18,20,16,11,13,15,19,12,17,14,21,9,8,10,5,4,6,7,2,3,1/CRV:9.3,10.3,11.3,15.1,16.1,18.1,20.1,21.4/rA:43nP4OO1O1O1OO1NNNCCCC3CCC3CCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;;s9s11;s1s11;s4s8s12;s8;s1;s5s10s15;s15;s10;s19;s6s7s19;s11;s11;s12;s13;s13;s15;s8;s16;s16;s16;s9;s9;s18;s18;s18;s19;s10;s2;s20;s20;s20;s6;/rC:2.3184,-.1631,.58;2.8565,1.2314,-.0341;1.1355,.004,1.5012;-1.1059,-2.1081,-1.4439;-3.2333,1.2929,-.8278;-.5752,3.9477,-1.9788;.6747,2.1198,-1.7309;-1.5238,-1.4795,.6779;.1077,-4.3413,.2557;-1.2335,1.2728,.2206;1.6315,-2.6585,-.5936;.3928,-2.9141,.2587;1.985,-1.1986,-.8665;-.7985,-2.1146,-.2538;-2.6914,-.6961,.3631;3.7743,-.8027,1.4084;-2.3871,.7069,-.1588;-3.5842,-.5772,1.5933;-.9634,2.6663,-.0395;-.1557,3.2971,1.0929;-.2056,2.8553,-1.3384;2.475,-3.1619,-.1176;1.4943,-3.1435,-1.5635;.6003,-2.6291,1.2912;1.1988,-.7009,-1.4403;2.8814,-1.1634,-1.4898;-3.2495,-1.2027,-.4251;-1.1851,-1.4674,1.6289;4.6047,-.926,.7144;3.5419,-1.7725,1.848;4.0772,-.1288,2.2099;-.1758,-4.6229,-.676;-.6782,-4.5342,.865;-3.0593,-.0998,2.4217;-4.4706,.0123,1.3673;-3.9118,-1.5643,1.9164;-1.913,3.1947,-.1148;-.5199,.7349,.7108;2.1856,1.6527,-.6043;.0247,4.3514,.8872;-.7157,3.2286,2.024;.8074,2.8082,1.2296;-.0256,4.0846,-2.7672; 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 2572 GEPOL Volume 2031.4206 GEPOL Surface-area 1196.4075 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1389.73748120 2142.62792515 -3532.36540635 -6167.30928992 2634.94388357 -0.07345115 -2774.15733764 1384.41985644 2.00384105 85.999974175116 85.999974175116 171.999948350233 -114.429212703964 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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104.5807 104.6478 104.6878 104.9583 105.0112 105.5638 105.8338 105.9086 105.9859 106.2934 106.3607 106.7351 106.9053 106.9572 107.5173 107.5961 107.7945 108.0929 108.1940 108.5473 108.7528 109.0625 109.2371 109.3842 109.5561 109.7141 109.9847 110.2225 110.3665 110.6693 110.8119 110.9122 111.1007 111.3556 111.5491 111.6780 111.7969 111.9590 112.0012 112.3785 112.5893 112.6887 112.8250 112.9797 113.1681 113.3295 113.5260 113.8594 113.9111 113.9238 114.1447 114.1826 114.3691 114.5349 114.8506 114.9843 115.1560 115.3987 115.5314 115.7387 115.8747 115.9118 116.0660 116.3392 116.6010 116.6977 117.0080 117.0803 117.2729 117.3309 117.5420 117.8144 118.1836 118.2007 118.4976 118.8629 119.1000 119.2046 119.3088 119.4498 119.7267 119.8124 120.1205 120.3776 120.5636 120.6929 120.9726 121.3146 121.5410 121.7694 122.1199 122.2014 122.7300 122.9369 123.0959 123.2114 123.6482 123.8825 124.4201 124.6452 125.0041 125.1168 125.3102 125.7356 125.8502 126.2066 126.7273 126.8927 127.1087 127.2428 127.4120 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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 P O O O O O O N N 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 H H H 0.781356 -0.468580 -0.714366 -0.569161 -0.567536 -0.286100 -0.478988 -0.184533 -0.398141 -0.229025 -0.225272 0.218041 -0.177938 0.248958 0.099217 -0.307479 0.349990 -0.276396 0.070937 -0.271882 0.435614 0.101278 0.096999 0.076549 0.101850 0.132858 0.089965 0.183757 0.126912 0.124729 0.131387 0.145188 0.145707 0.104470 0.099946 0.109198 0.093063 0.217421 0.283287 0.110795 0.111334 0.092319 0.272271 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 P O O O O O O N N 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 H H H 14.2186 8.4686 8.7144 8.5692 8.5675 8.2861 8.4790 7.1845 7.3981 7.2290 6.2253 5.7820 6.1779 5.7510 5.9008 6.3075 5.6500 6.2764 5.9291 6.2719 5.5644 0.8987 0.9030 0.9235 0.8982 0.8671 0.9100 0.8162 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27 8 11 8 31 8 32 9 16 9 18 9 37 10 11 10 12 10 21 10 22 11 13 11 23 12 24 12 25 14 16 14 17 14 26 15 28 15 29 15 30 17 33 17 34 17 35 18 19 18 20 18 36 19 39 19 40 19 41 -0.027061989 -1389.764543185303 1.73103 0.25881 1.98984 -7.05355 7.26123 0.20767 9.36843 -7.62814 1.74028 2.65164 6.73993