Orca 5.0.3 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 1 2 2 2 2 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 208.15089999999992 AuxInfo=1/0/N:12,10,14,11,9,8,13,7,6,5,2,3,4,1/E:(11,12)/CRV:5.3,7.3,9.2,10.1,11.1,12.1/rA:28nSO1O1OO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s1;s6s8;s8;s1;s9;s4s5s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s14;/rC:-2.4299,.6489,-.404;-3.4181,.5918,-1.4827;-2.9307,.7306,.97;1.8145,-.5245,1.0237;3.9279,-.1856,1.4832;.856,-.5016,.0325;3.2471,.1584,-.6504;-1.3675,-.8194,-.5703;-.2949,-.8125,.4817;-2.2406,-2.0667,-.551;-1.3472,2.0245,-.6987;-.5942,-1.1675,1.8985;3.0694,-.1697,.6236;4.5533,.5432,-1.1352;-.8999,-.7085,-1.5516;-2.8359,-2.1549,.3559;-2.9102,-2.0793,-1.4079;-1.6005,-2.9451,-.6207;-.8448,1.9002,-1.6558;-1.9697,2.9186,-.7234;-.6187,2.1111,.1038;-.3583,-.3354,2.5633;-1.6369,-1.429,2.0427;.0122,-2.0168,2.2159;2.4651,.1345,-1.2847;4.4618,.7997,-2.1858;5.2751,-.2681,-1.0451;4.9388,1.4136,-.6057; 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 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 641 ENuc 1111.4352664713 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 8.747e-05 Time for diagonalization 0.125 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.111 sec Total time needed 0.241 sec 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 208.15089999999992 AuxInfo=1/0/N:12,10,14,11,9,8,13,7,6,5,2,3,4,1/E:(11,12)/CRV:5.3,7.3,9.2,10.1,11.1,12.1/rA:28nSO1O1OO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s1;s6s8;s8;s1;s9;s4s5s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s14;/rC:-2.4299,.6489,-.404;-3.4181,.5918,-1.4827;-2.9307,.7306,.97;1.8145,-.5245,1.0237;3.9279,-.1856,1.4832;.856,-.5016,.0325;3.2471,.1584,-.6504;-1.3675,-.8194,-.5703;-.2949,-.8125,.4817;-2.2406,-2.0667,-.551;-1.3472,2.0245,-.6987;-.5942,-1.1675,1.8985;3.0694,-.1697,.6236;4.5533,.5432,-1.1352;-.8999,-.7085,-1.5516;-2.8359,-2.1549,.3559;-2.9102,-2.0793,-1.4079;-1.6005,-2.9451,-.6207;-.8448,1.9002,-1.6558;-1.9697,2.9186,-.7234;-.6187,2.1111,.1038;-.3583,-.3354,2.5633;-1.6369,-1.429,2.0427;.0122,-2.0168,2.2159;2.4651,.1345,-1.2847;4.4618,.7997,-2.1858;5.2751,-.2681,-1.0451;4.9388,1.4136,-.6057; 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" 208.15089999999992 AuxInfo=1/0/N:12,10,14,11,9,8,13,7,6,5,2,3,4,1/E:(11,12)/CRV:5.3,7.3,9.2,10.1,11.1,12.1/rA:28nSO1O1OO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:s1;s1;;;s4;;s1;s6s8;s8;s1;s9;s4s5s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s14;/rC:-2.4299,.6489,-.404;-3.4181,.5918,-1.4827;-2.9307,.7306,.97;1.8145,-.5245,1.0237;3.9279,-.1856,1.4832;.856,-.5016,.0325;3.2471,.1584,-.6504;-1.3675,-.8194,-.5703;-.2949,-.8125,.4817;-2.2406,-2.0667,-.551;-1.3472,2.0245,-.6987;-.5942,-1.1675,1.8985;3.0694,-.1697,.6236;4.5533,.5432,-1.1352;-.8999,-.7085,-1.5516;-2.8359,-2.1549,.3559;-2.9102,-2.0793,-1.4079;-1.6005,-2.9451,-.6207;-.8448,1.9002,-1.6558;-1.9697,2.9186,-.7234;-.6187,2.1111,.1038;-.3583,-.3354,2.5633;-1.6369,-1.429,2.0427;.0122,-2.0168,2.2159;2.4651,.1345,-1.2847;4.4618,.7997,-2.1858;5.2751,-.2681,-1.0451;4.9388,1.4136,-.6057; 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 1640 GEPOL Volume 1441.3709 GEPOL Surface-area 844.5916 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1083.85253382 1111.43526647 -2195.28780029 -3692.29562021 1497.00781992 -0.05187548 -2163.94445649 1080.09192267 2.00348175 59.000017038839 59.000017038839 118.000034077679 -82.439198660605 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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155.8779 156.5212 156.6592 157.1134 157.3734 157.5759 157.9300 158.3357 159.3305 160.4802 162.5627 163.3413 163.9538 164.9597 166.1811 169.4717 171.3639 171.6015 174.4612 174.6479 176.0918 176.9545 177.6363 178.5500 178.5867 181.2804 181.9029 182.0827 184.5191 185.0999 186.1577 186.5087 187.5693 187.7515 188.6298 189.5106 189.9849 192.7219 192.9723 195.1730 195.4710 198.6122 199.7232 200.7077 202.4221 210.7599 213.1027 214.0892 261.4194 263.1360 273.4856 606.2319 629.0524 632.3416 643.5213 644.9914 646.0091 647.4014 647.9984 881.7660 899.0392 1192.0149 1196.8114 1197.8508 1207.0530 -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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.829357 -0.567490 -0.563127 -0.172467 -0.545054 -0.191452 -0.217265 0.012922 0.110940 -0.285580 -0.251745 -0.245856 0.465686 -0.159290 0.116503 0.110051 0.115648 0.120522 0.144049 0.146461 0.142354 0.127816 0.097247 0.124182 0.194573 0.115210 0.113644 0.112162 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 S O O O O N N C C C C C C C H H H H H H H H H H H H H H 15.1706 8.5675 8.5631 8.1725 8.5451 7.1915 7.2173 5.9871 5.8891 6.2856 6.2517 6.2459 5.5343 6.1593 0.8835 0.8899 0.8844 0.8795 0.8560 0.8535 0.8576 0.8722 0.9028 0.8758 0.8054 0.8848 0.8864 0.8878 16.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 0.8294 -0.5675 -0.5631 -0.1725 -0.5451 -0.1915 -0.2173 0.0129 0.1109 -0.2856 -0.2517 -0.2459 0.4657 -0.1593 0.1165 0.1101 0.1156 0.1205 0.1440 0.1465 0.1424 0.1278 0.0972 0.1242 0.1946 0.1152 0.1136 0.1122 5.4893 1.9037 1.8924 2.0553 1.9668 2.8328 3.1736 3.8375 3.8026 3.9405 3.8878 3.9504 4.3844 3.8902 1.0375 1.0047 1.0134 0.9987 1.0046 1.0120 1.0037 0.9980 1.0146 1.0012 1.0182 0.9983 0.9910 0.9923 5.4893 1.9037 1.8924 2.0553 1.9668 2.8328 3.1736 3.8375 3.8026 3.9405 3.8878 3.9504 4.3844 3.8902 1.0375 1.0047 1.0134 0.9987 1.0046 1.0120 1.0037 0.9980 1.0146 1.0012 1.0182 0.9983 0.9910 0.9923 -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 1.7710 1.7563 0.8444 0.9356 0.8478 1.1124 1.8773 1.8054 1.3256 0.9047 0.9402 0.9246 0.9319 0.9976 0.9709 0.9723 0.9880 0.9794 0.9514 0.9490 0.9525 0.9648 0.9947 0.9648 0.9807 0.9835 0.9832 0 1 0 2 0 7 0 10 3 5 3 12 4 12 5 8 6 12 6 13 6 24 7 8 7 9 7 14 8 11 9 15 9 16 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 25 13 26 13 27 -0.012625253 -1083.865159069819 3.65928 -2.98483 0.67445 -2.11920 2.04378 -0.07542 -3.94476 1.71409 -2.23067 2.33162 5.92650