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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.3958,-.4324,-.7515;-3.0892,.7485,1.2749;2.7258,-.1606,.7154;2.4909,-1.2648,-1.5198;3.8053,.8446,-1.301;-5.0972,.0836,-.184;-3.1247,-.5952,-1.061;1.3537,.0477,.7765;-1.3581,.4537,1.0388;.5758,-.9426,1.3512;.8041,1.2362,.3242;-.785,-.7294,1.4964;-.5613,1.4347,.4567;4.8041,-1.3502,-.224;-3.881,.0004,-.1448;-3.7139,-1.2286,-2.2222;1.0287,-1.8603,1.7019;1.4243,2.0114,-.1055;-1.3988,-1.4891,1.9613;-1.0015,2.3594,.1088;5.3783,-1.5933,-1.1179;5.4098,-.743,.4452;4.483,-2.2655,.2678;-2.122,-.6076,-.9638;-2.921,-1.7225,-2.7755;-4.1921,-.5036,-2.8807;-4.4493,-1.9793,-1.9352; 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 909 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 672 ENuc 1360.7570221061 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 7.221e-06 Time for diagonalization 0.159 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.242 sec 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.3958,-.4324,-.7515;-3.0892,.7485,1.2749;2.7259,-.1606,.7154;2.4909,-1.2648,-1.5199;3.8053,.8446,-1.301;-5.0972,.0836,-.184;-3.1247,-.5952,-1.061;1.3537,.0477,.7765;-1.3581,.4537,1.0388;.5758,-.9426,1.3512;.8041,1.2362,.3242;-.785,-.7294,1.4964;-.5613,1.4347,.4567;4.8041,-1.3502,-.224;-3.881,.0004,-.1448;-3.7139,-1.2286,-2.2222;1.0287,-1.8603,1.7019;1.4243,2.0114,-.1055;-1.3988,-1.4891,1.9613;-1.0015,2.3594,.1088;5.3783,-1.5933,-1.1179;5.4098,-.743,.4452;4.483,-2.2655,.2678;-2.122,-.6076,-.9638;-2.921,-1.7225,-2.7755;-4.1921,-.5036,-2.8807;-4.4493,-1.9793,-1.9352; 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" 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.3958,-.4324,-.7515;-3.0892,.7485,1.2749;2.7258,-.1606,.7154;2.4909,-1.2648,-1.5198;3.8053,.8446,-1.301;-5.0972,.0836,-.184;-3.1247,-.5952,-1.061;1.3537,.0477,.7765;-1.3581,.4537,1.0388;.5758,-.9426,1.3512;.8041,1.2362,.3242;-.785,-.7294,1.4964;-.5613,1.4347,.4567;4.8041,-1.3502,-.224;-3.881,.0004,-.1448;-3.7139,-1.2286,-2.2222;1.0287,-1.8603,1.7019;1.4243,2.0114,-.1055;-1.3988,-1.4891,1.9613;-1.0015,2.3594,.1088;5.3783,-1.5933,-1.1179;5.4098,-.743,.4452;4.483,-2.2655,.2678;-2.122,-.6076,-.9638;-2.921,-1.7225,-2.7755;-4.1921,-.5036,-2.8807;-4.4493,-1.9793,-1.9352; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1564 GEPOL Volume 1726.2935 GEPOL Surface-area 952.7896 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1501.73907569 1360.75702211 -2862.49609780 -4765.97522373 1903.47912593 -0.04632577 -2998.96894864 1497.22987295 2.00301170 68.000046357576 68.000046357576 136.000092715151 -103.603556865931 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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133.0861 133.3204 134.2416 136.1875 136.5753 138.0704 138.3319 138.5652 138.6839 139.2013 139.4022 139.5458 140.6907 140.6972 141.4537 141.7492 141.8765 142.0367 142.1836 142.4154 142.5126 142.5590 143.0250 143.2528 143.3184 143.7314 144.1157 144.4001 144.6533 144.7628 145.7447 145.8737 146.1246 146.1766 146.8565 146.9760 147.0678 147.2003 147.4500 147.6896 147.8313 148.3109 148.4158 148.5102 149.5303 151.0176 151.3497 151.8614 152.1333 152.4934 152.6663 153.0979 153.3935 153.9232 154.3661 154.6482 154.7393 154.9968 155.3939 155.7474 156.2444 156.6361 156.6910 159.2257 159.6799 160.0172 161.9544 163.9736 166.1469 167.5545 168.9897 170.7171 170.9193 172.9352 173.9188 174.1146 175.4410 175.9985 176.1631 177.1876 178.2032 180.2329 181.6133 182.1078 182.7507 183.9715 184.2716 185.1643 185.5871 186.5732 186.9449 187.7001 188.8673 189.2267 189.4362 190.1363 190.8827 191.7830 192.4604 194.0792 194.3996 196.2079 196.6190 198.1840 202.5084 205.7178 212.5831 216.2602 247.7246 257.3898 257.8902 262.5643 263.8311 273.9008 551.3351 611.9426 616.3601 628.0847 631.1763 633.8564 635.6444 636.1693 642.4306 645.6849 653.7496 898.2334 1188.9230 1194.6796 1195.8647 1206.1816 -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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 0.872220 -0.047428 -0.315078 -0.508215 -0.507583 -0.536974 -0.196763 0.216807 -0.025332 -0.159318 -0.133398 -0.103878 -0.115725 -0.205574 0.338355 -0.162997 0.158684 0.162350 0.146974 0.143535 0.145353 0.147531 0.143687 0.201303 0.116033 0.114608 0.110824 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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 15.1278 16.0474 8.3151 8.5082 8.5076 8.5370 7.1968 5.7832 6.0253 6.1593 6.1334 6.1039 6.1157 6.2056 5.6616 6.1630 0.8413 0.8377 0.8530 0.8565 0.8546 0.8525 0.8563 0.7987 0.8840 0.8854 0.8892 16.0000 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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0.9783 0.9460 0.9509 0.9534 0.9801 0.9814 0.9820 0 2 0 3 0 4 0 13 1 8 1 14 2 7 5 14 6 14 6 15 6 23 7 9 7 10 8 11 8 12 9 11 9 16 10 12 10 17 11 18 12 19 13 20 13 21 13 22 15 24 15 25 15 26 -0.011858167 -1501.750933859361 1.67532 1.77440 3.44972 -6.80479 5.06847 -1.73632 -4.79279 5.15961 0.36681 3.87943 9.86072