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 O O 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 1 1 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 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.4111,-2.5953,.8158;-4.062,-1.1618,-.7631;.3752,1.1316,.6346;1.7539,1.7842,.5962;-.1284,.6843,-.7332;2.8774,.8535,.1564;-1.5809,.2206,-.7472;4.2488,1.5148,.1984;-1.8147,-1.0224,.0973;5.3694,.5832,-.2368;-3.2065,-1.5716,-.0127;.4018,.2823,1.3247;-.3417,1.8429,1.0579;1.7225,2.6544,-.0689;1.9885,2.1743,1.5916;-.0281,1.5187,-1.4343;.5048,-.1175,-1.1248;2.8834,-.0342,.7991;2.6904,.4901,-.8589;-1.8726,.0182,-1.78;-2.2251,1.0315,-.3955;4.4463,1.8761,1.2123;4.2416,2.402,-.4422;-1.6086,-.8318,1.1538;-1.1214,-1.8185,-.1959;5.4258,-.2965,.4073;6.341,1.0777,-.2015;5.2177,.2309,-1.2589;-4.3151,-2.9313,.7119; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 607.6108296673 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 4.804e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.182 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.4111,-2.5953,.8158;-4.062,-1.1618,-.7631;.3752,1.1316,.6346;1.7539,1.7842,.5962;-.1284,.6843,-.7332;2.8774,.8535,.1564;-1.5809,.2206,-.7472;4.2488,1.5148,.1984;-1.8147,-1.0224,.0973;5.3694,.5832,-.2368;-3.2065,-1.5716,-.0127;.4018,.2823,1.3247;-.3417,1.8429,1.0579;1.7225,2.6544,-.0689;1.9885,2.1743,1.5916;-.0281,1.5187,-1.4343;.5048,-.1175,-1.1248;2.8834,-.0342,.7991;2.6904,.4901,-.8589;-1.8726,.0182,-1.78;-2.2251,1.0315,-.3955;4.4463,1.8761,1.2123;4.2416,2.402,-.4422;-1.6086,-.8318,1.1538;-1.1214,-1.8185,-.1959;5.4258,-.2965,.4073;6.341,1.0777,-.2015;5.2177,.2309,-1.2589;-4.3151,-2.9313,.7119; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-3.4111,-2.5953,.8158;-4.062,-1.1618,-.7631;.3752,1.1316,.6346;1.7539,1.7842,.5962;-.1284,.6843,-.7332;2.8774,.8535,.1564;-1.5809,.2206,-.7472;4.2488,1.5148,.1984;-1.8147,-1.0224,.0973;5.3694,.5832,-.2368;-3.2065,-1.5716,-.0127;.4018,.2823,1.3247;-.3417,1.8429,1.0579;1.7225,2.6544,-.0689;1.9885,2.1743,1.5916;-.0281,1.5187,-1.4343;.5048,-.1175,-1.1248;2.8834,-.0342,.7991;2.6904,.4901,-.8589;-1.8726,.0182,-1.78;-2.2251,1.0315,-.3955;4.4463,1.8761,1.2123;4.2416,2.402,-.4422;-1.6086,-.8318,1.1538;-1.1214,-1.8185,-.1959;5.4258,-.2965,.4073;6.341,1.0777,-.2015;5.2177,.2309,-1.2589;-4.3151,-2.9313,.7119; 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 1802 GEPOL Volume 1215.3678 GEPOL Surface-area 789.5380 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -504.35181600 607.61082967 -1111.96264566 -1888.09884341 776.13619775 -0.02124320 -1006.30119979 501.94938379 2.00478620 44.000020281412 44.000020281412 88.000040562824 -49.762906062389 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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146.5198 147.1559 147.4319 148.3056 148.9236 149.3850 150.0652 150.2626 151.0861 151.3778 151.6600 152.3962 152.4644 152.5723 152.8960 153.0282 153.2783 153.3698 153.5454 153.8861 154.0092 154.7072 154.7722 155.0481 155.0844 155.5209 155.6983 156.3028 156.8113 157.0161 157.1070 157.7002 158.1091 158.5728 158.7324 159.2079 159.2377 159.5993 160.3628 160.8773 161.3484 162.6816 165.8843 166.2876 171.3771 175.1272 175.2225 177.9020 178.7731 180.2847 181.7285 184.2513 185.6895 189.2663 189.4666 192.2952 195.7659 200.8881 205.6492 206.7074 636.5769 637.5589 638.0313 639.5011 640.1990 641.0659 642.0093 643.4959 646.1260 1195.9488 1198.0435 -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 O O 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 -0.316143 -0.481964 -0.124562 -0.140463 -0.135980 -0.102813 -0.124535 -0.087463 -0.126893 -0.278114 0.419659 0.065070 0.074315 0.061462 0.070327 0.076080 0.068475 0.056316 0.059422 0.073432 0.072272 0.054313 0.054367 0.101294 0.105141 0.077574 0.089842 0.077289 0.262279 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 O O 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 8.3161 8.4820 6.1246 6.1405 6.1360 6.1028 6.1245 6.0875 6.1269 6.2781 5.5803 0.9349 0.9257 0.9385 0.9297 0.9239 0.9315 0.9437 0.9406 0.9266 0.9277 0.9457 0.9456 0.8987 0.8949 0.9224 0.9102 0.9227 0.7377 8.0000 8.0000 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 1.0000 -0.3161 -0.4820 -0.1246 -0.1405 -0.1360 -0.1028 -0.1245 -0.0875 -0.1269 -0.2781 0.4197 0.0651 0.0743 0.0615 0.0703 0.0761 0.0685 0.0563 0.0594 0.0734 0.0723 0.0543 0.0544 0.1013 0.1051 0.0776 0.0898 0.0773 0.2623 2.1747 2.0002 3.8855 3.9100 3.9135 3.8552 3.9083 3.8822 3.8131 3.9450 4.2018 1.0075 1.0103 1.0092 1.0103 1.0095 1.0076 1.0081 1.0081 1.0205 1.0144 1.0079 1.0066 1.0196 1.0131 1.0008 1.0044 1.0011 0.9899 2.1747 2.0002 3.8855 3.9100 3.9135 3.8552 3.9083 3.8822 3.8131 3.9450 4.2018 1.0075 1.0103 1.0092 1.0103 1.0095 1.0076 1.0081 1.0081 1.0205 1.0144 1.0079 1.0066 1.0196 1.0131 1.0008 1.0044 1.0011 0.9899 -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 1.2461 0.9255 1.9105 0.9491 0.9227 1.0064 1.0045 0.9274 1.0130 1.0092 0.9537 1.0042 1.0073 0.9435 1.0009 1.0006 0.9258 1.0026 1.0062 0.9412 1.0056 1.0028 0.9812 0.9743 0.9663 0.9956 1.0004 0.9957 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009498345 -504.361314342204 22.75627 -22.07273 0.68354 8.95211 -9.33007 -0.37796 0.38417 0.27448 0.65866 1.02172 2.59700