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 O O O 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 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.4212,.6599,-.1014;-.7795,.4659,1.7827;4.7138,2.036,-.8772;-2.3706,-1.4872,-.1639;-3.1666,-.2549,.1506;-1.7387,-.115,-.3332;-1.955,-2.3816,.9779;-2.6319,-2.2502,-1.4391;-4.2566,.239,-.7131;-.6864,.3599,.5808;-5.4386,.7183,-.3112;1.589,1.1125,.5925;-6.4363,1.2219,-1.311;-5.8835,.8237,1.116;2.3616,2.0822,-.2891;2.5371,-.0377,.8361;3.7607,.2172,.3455;3.7548,1.5091,-.3474;2.0941,-1.2503,1.5646;4.98,-.6354,.3975;5.1798,-1.492,-.8195;4.3247,-1.6481,-1.8229;-3.2909,-.0751,1.213;-1.6057,.1914,-1.3651;-1.8633,-1.8571,1.9267;-2.6993,-3.1684,1.1138;-1.0006,-2.8686,.7662;-3.4831,-2.9225,-1.314;-2.8407,-1.6014,-2.2882;-1.7654,-2.8608,-1.6989;-4.0597,.2242,-1.7812;1.3044,1.5719,1.5414;-6.0689,1.1469,-2.3342;-7.3744,.6649,-1.2458;-6.6868,2.2685,-1.1188;-5.2164,.3363,1.8241;-5.9765,1.8715,1.4133;-6.875,.3824,1.2395;2.3734,3.0996,.1025;1.947,2.1262,-1.2986;1.3007,-1.7657,1.0174;1.6833,-.9869,2.541;2.9055,-1.9599,1.7125;5.8633,-.0021,.5239;4.9628,-1.2802,1.2804;6.1234,-2.028,-.8449;4.5601,-2.2996,-2.6545;3.3646,-1.1468,-1.8578; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1793.9929131110 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 1.713e-05 Time for diagonalization 0.290 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.296 sec Total time needed 0.597 sec 8 8 8 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.4212,.6599,-.1014;-.7795,.4659,1.7827;4.7138,2.036,-.8772;-2.3706,-1.4872,-.1639;-3.1666,-.2549,.1506;-1.7387,-.115,-.3332;-1.955,-2.3816,.9779;-2.6319,-2.2502,-1.4391;-4.2566,.239,-.7131;-.6864,.3599,.5808;-5.4386,.7183,-.3112;1.589,1.1125,.5925;-6.4363,1.2219,-1.311;-5.8835,.8237,1.116;2.3616,2.0822,-.2891;2.5371,-.0377,.8361;3.7607,.2172,.3455;3.7548,1.5091,-.3474;2.0941,-1.2503,1.5646;4.98,-.6354,.3975;5.1798,-1.492,-.8195;4.3247,-1.6481,-1.8229;-3.2909,-.0751,1.213;-1.6057,.1914,-1.3651;-1.8633,-1.8571,1.9267;-2.6993,-3.1684,1.1138;-1.0006,-2.8686,.7662;-3.4831,-2.9225,-1.314;-2.8407,-1.6014,-2.2882;-1.7654,-2.8608,-1.6989;-4.0597,.2242,-1.7812;1.3044,1.5719,1.5414;-6.0689,1.1469,-2.3342;-7.3744,.6649,-1.2458;-6.6868,2.2685,-1.1188;-5.2164,.3363,1.8241;-5.9765,1.8715,1.4133;-6.875,.3824,1.2395;2.3734,3.0996,.1025;1.947,2.1262,-1.2986;1.3007,-1.7657,1.0174;1.6833,-.9869,2.541;2.9055,-1.9599,1.7125;5.8633,-.0021,.5239;4.9628,-1.2802,1.2804;6.1234,-2.028,-.8449;4.5601,-2.2996,-2.6545;3.3646,-1.1468,-1.8578; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,7.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s20;s21;s22;s22;/rC:.4212,.6599,-.1014;-.7795,.4659,1.7827;4.7138,2.036,-.8772;-2.3706,-1.4872,-.1639;-3.1666,-.2549,.1506;-1.7387,-.115,-.3332;-1.955,-2.3816,.9779;-2.6319,-2.2502,-1.4391;-4.2566,.239,-.7131;-.6864,.3599,.5808;-5.4386,.7183,-.3112;1.589,1.1125,.5925;-6.4363,1.2219,-1.311;-5.8835,.8237,1.116;2.3616,2.0822,-.2891;2.5371,-.0377,.8361;3.7607,.2172,.3455;3.7548,1.5091,-.3474;2.0941,-1.2503,1.5646;4.98,-.6354,.3975;5.1798,-1.492,-.8195;4.3247,-1.6481,-1.8229;-3.2909,-.0751,1.213;-1.6057,.1914,-1.3651;-1.8633,-1.8571,1.9267;-2.6993,-3.1684,1.1138;-1.0006,-2.8686,.7662;-3.4831,-2.9225,-1.314;-2.8407,-1.6014,-2.2882;-1.7654,-2.8608,-1.6989;-4.0597,.2242,-1.7812;1.3044,1.5719,1.5414;-6.0689,1.1469,-2.3342;-7.3744,.6649,-1.2458;-6.6868,2.2685,-1.1188;-5.2164,.3363,1.8241;-5.9765,1.8715,1.4133;-6.875,.3824,1.2395;2.3734,3.0996,.1025;1.947,2.1262,-1.2986;1.3007,-1.7657,1.0174;1.6833,-.9869,2.541;2.9055,-1.9599,1.7125;5.8633,-.0021,.5239;4.9628,-1.2802,1.2804;6.1234,-2.028,-.8449;4.5601,-2.2996,-2.6545;3.3646,-1.1468,-1.8578; 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 2888 GEPOL Volume 2219.3362 GEPOL Surface-area 1332.2301 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -965.41918351 1793.99291311 -2759.41209662 -4874.12123373 2114.70913711 -0.03724531 -1926.41593156 960.99674805 2.00460193 81.999938156689 81.999938156689 163.999876313379 -95.142852504972 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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95.4945 95.8169 96.0390 96.0884 96.2043 96.3372 96.4459 96.6622 96.8698 96.9208 97.1050 97.1229 97.3438 97.5342 97.7270 97.8490 98.0048 98.0883 98.2235 98.3594 98.6086 98.7377 98.7621 98.9679 99.1666 99.2982 99.4676 99.4763 99.5202 99.7058 99.8402 99.9513 100.1046 100.3568 100.5417 100.7644 100.9993 101.2178 101.3388 101.4242 101.7244 101.8893 101.9172 102.1037 102.2684 102.4987 102.5412 102.6648 102.8107 103.0172 103.2468 103.3632 103.4000 103.5182 103.6664 104.0040 104.2813 104.5040 104.6795 104.8543 105.1019 105.3359 105.4033 105.5995 105.8303 105.8693 105.9593 106.1634 106.3214 106.5401 106.7893 106.9670 107.1654 107.2450 107.4849 107.5358 107.8115 107.9650 108.0453 108.1810 108.5772 108.7873 108.8870 109.0444 109.1690 109.3083 109.4749 109.5812 109.7595 109.8333 109.8797 110.0356 110.2574 110.4093 110.6182 110.7146 110.8794 111.0420 111.1390 111.2016 111.3841 111.5906 111.9475 112.0050 112.0788 112.2420 112.4140 112.7400 112.7960 112.8213 112.9438 113.0893 113.1830 113.2766 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