Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.197,.2823,.8835;1.0984,-.8253,1.1742;1.7057,-.1036,-.6744;3.2224,-.5721,-.8069;1.7293,1.4784,-.4388;-3.5625,-.7195,1.9635;.9054,-.5525,-1.8382;-1.3804,.4054,.889;-.7039,-.9459,.893;-3.4585,-.5744,-.6955;-2.9172,.1889,-1.8878;4.1987,-.3275,.2148;2.0493,2.34,-1.5468;-1.0994,1.0245,.0362;-1.1397,.9661,1.794;-1.0596,-1.5511,1.7268;-.8749,-1.5074,-.0227;-3.0357,-1.5767,-.6131;-4.5432,-.6798,-.7579;-3.2357,1.2319,-1.8868;-1.8295,.1613,-1.9331;-3.2935,-.2653,-2.8038;5.1703,-.546,-.2199;4.0413,-.9906,1.0666;4.1851,.7092,.5503;3.0512,2.1391,-1.9266;2.0096,3.3579,-1.1698;1.3242,2.2273,-2.3519; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1293.8143915267 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 1.644e-04 Time for diagonalization 0.141 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.215 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.197,.2823,.8835;1.0984,-.8253,1.1742;1.7057,-.1036,-.6744;3.2224,-.5721,-.8069;1.7293,1.4784,-.4388;-3.5625,-.7195,1.9635;.9054,-.5525,-1.8382;-1.3804,.4054,.889;-.7039,-.9459,.893;-3.4585,-.5744,-.6955;-2.9172,.1889,-1.8878;4.1987,-.3275,.2148;2.0493,2.34,-1.5468;-1.0994,1.0245,.0362;-1.1397,.9661,1.794;-1.0596,-1.5511,1.7268;-.8749,-1.5074,-.0227;-3.0357,-1.5767,-.6131;-4.5432,-.6798,-.7579;-3.2357,1.2319,-1.8868;-1.8295,.1613,-1.9331;-3.2935,-.2653,-2.8038;5.1703,-.546,-.2199;4.0413,-.9906,1.0666;4.1851,.7092,.5503;3.0512,2.1391,-1.9266;2.0096,3.3579,-1.1698;1.3242,2.2273,-2.3519; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-3.197,.2823,.8835;1.0984,-.8253,1.1742;1.7057,-.1036,-.6744;3.2224,-.5721,-.8069;1.7293,1.4784,-.4388;-3.5625,-.7195,1.9635;.9054,-.5525,-1.8382;-1.3804,.4054,.889;-.7039,-.9459,.893;-3.4585,-.5744,-.6955;-2.9172,.1889,-1.8878;4.1987,-.3275,.2148;2.0493,2.34,-1.5468;-1.0994,1.0245,.0362;-1.1397,.9661,1.794;-1.0596,-1.5511,1.7268;-.8749,-1.5074,-.0227;-3.0357,-1.5767,-.6131;-4.5432,-.6798,-.7579;-3.2357,1.2319,-1.8868;-1.8295,.1613,-1.9331;-3.2935,-.2653,-2.8038;5.1703,-.546,-.2199;4.0413,-.9906,1.0666;4.1851,.7092,.5503;3.0512,2.1391,-1.9266;2.0096,3.3579,-1.1698;1.3242,2.2273,-2.3519; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 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 1640 GEPOL Volume 1687.6848 GEPOL Surface-area 954.5078 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.49988543 1293.81439153 -2970.31427696 -4882.58474650 1912.27046954 -0.04572391 -3348.36624002 1671.86635459 2.00277147 65.000069087274 65.000069087274 130.000138174548 -105.492398305472 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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152.6276 153.3758 153.5462 153.7193 153.9911 154.3746 155.0892 155.4544 155.7542 156.7710 157.5113 157.7711 158.2628 159.3401 160.2344 162.1111 162.5692 164.4027 166.7500 167.3987 168.8170 169.7392 173.5491 175.1619 176.0605 176.2168 176.4553 177.3916 179.4989 182.1193 182.6222 183.2843 184.2311 184.4016 186.5105 186.7634 187.3676 187.8239 187.9382 188.8952 189.6537 190.0587 190.3805 190.7171 191.1313 191.4074 191.7954 192.5655 194.8721 196.8967 197.9506 198.4461 200.0864 200.8867 209.8417 214.1300 231.3767 237.1683 246.4862 252.8366 256.4617 260.4782 260.7019 263.9018 457.3924 528.6581 562.9981 632.6510 635.5463 637.4725 641.7972 642.2546 646.1318 1188.5992 1193.9943 1199.4516 1201.6159 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 S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.476447 -0.187653 0.843686 -0.356656 -0.347961 -0.708282 -0.639590 -0.162410 -0.099165 -0.126790 -0.273349 -0.121937 -0.113690 0.120869 0.144927 0.136224 0.130969 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0.9876 0.9872 0.9888 0.9895 0.9980 3.5408 2.2727 5.4748 2.0970 2.0362 1.6657 1.9603 3.8530 3.8709 3.8710 3.9461 3.8413 3.8279 1.0272 1.0124 1.0279 1.0237 1.0142 1.0075 1.0064 1.0140 1.0013 0.9902 0.9876 0.9872 0.9888 0.9895 0.9980 -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 1.5159 0.9106 0.9441 1.1525 0.9465 1.2022 1.1408 1.8627 0.8580 0.8547 0.9152 0.9777 0.9700 0.9656 1.0013 0.9297 0.9826 0.9627 0.9902 0.9818 0.9792 0.9766 0.9775 0.9716 0.9758 0.9742 0.9800 0 5 0 7 0 9 1 2 1 8 2 3 2 4 2 6 3 11 4 12 7 8 7 13 7 14 8 15 8 16 9 10 9 17 9 18 10 19 10 20 10 21 11 22 11 23 11 24 12 25 12 26 12 27 -0.012799082 -1676.512684516101 -1.49014 3.45202 1.96188 4.97715 -3.15265 1.82449 -7.08194 6.19469 -0.88726 2.82223 7.17353