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:-3.2771,-.4321,.6684;1.0413,.4607,1.2551;1.704,.5902,-.7122;2.2691,-.8335,-1.1323;3.0259,1.4626,-.5515;-3.2985,-1.4185,1.8225;.6916,1.0614,-1.6858;-1.6853,.4486,.7648;-.5135,-.4754,1.0047;-3.0239,-1.4265,-.8266;-2.8266,-.5858,-2.0712;3.2918,-1.5194,-.3999;2.962,2.8755,-.3046;-1.5819,1.0389,-.1452;-1.8046,1.147,1.595;-.6496,-1.0399,1.9257;-.3692,-1.1966,.2018;-2.1987,-2.1177,-.6505;-3.9383,-2.019,-.8964;-3.5859,.1918,-2.1632;-1.846,-.1136,-2.0974;-2.9063,-1.2239,-2.9503;3.3003,-2.5445,-.7594;3.0833,-1.5226,.6706;4.2654,-1.0665,-.58;2.2614,3.3647,-.9792;3.9591,3.2684,-.4794;2.6754,3.0769,.727; 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 1288.3505450460 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 1.477e-04 Time for diagonalization 0.145 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.220 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:-3.2771,-.4321,.6684;1.0413,.4607,1.2551;1.704,.5902,-.7122;2.2691,-.8335,-1.1323;3.0259,1.4626,-.5515;-3.2985,-1.4185,1.8225;.6916,1.0614,-1.6858;-1.6853,.4486,.7648;-.5135,-.4754,1.0047;-3.0239,-1.4265,-.8266;-2.8266,-.5858,-2.0712;3.2918,-1.5194,-.3999;2.962,2.8755,-.3046;-1.5819,1.0389,-.1452;-1.8046,1.147,1.595;-.6496,-1.0399,1.9257;-.3692,-1.1966,.2018;-2.1987,-2.1177,-.6505;-3.9383,-2.019,-.8964;-3.5859,.1918,-2.1632;-1.846,-.1136,-2.0974;-2.9063,-1.2239,-2.9503;3.3003,-2.5445,-.7594;3.0833,-1.5226,.6706;4.2654,-1.0665,-.58;2.2614,3.3647,-.9793;3.9591,3.2684,-.4794;2.6754,3.0769,.727; 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:-3.2771,-.4321,.6684;1.0413,.4607,1.2551;1.704,.5902,-.7122;2.2691,-.8335,-1.1323;3.0259,1.4626,-.5515;-3.2985,-1.4185,1.8225;.6916,1.0614,-1.6858;-1.6853,.4486,.7648;-.5135,-.4754,1.0047;-3.0239,-1.4265,-.8266;-2.8266,-.5858,-2.0712;3.2918,-1.5194,-.3999;2.962,2.8755,-.3046;-1.5819,1.0389,-.1452;-1.8046,1.147,1.595;-.6496,-1.0399,1.9257;-.3692,-1.1966,.2018;-2.1987,-2.1177,-.6505;-3.9383,-2.019,-.8964;-3.5859,.1918,-2.1632;-1.846,-.1136,-2.0974;-2.9063,-1.2239,-2.9503;3.3003,-2.5445,-.7594;3.0833,-1.5226,.6706;4.2654,-1.0665,-.58;2.2614,3.3647,-.9792;3.9591,3.2684,-.4794;2.6754,3.0769,.727; 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 1642 GEPOL Volume 1686.4853 GEPOL Surface-area 942.9901 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50097956 1288.35054505 -2964.85152461 -4871.74265838 1906.89113377 -0.04300315 -3348.36978125 1671.86880169 2.00277066 65.000011300174 65.000011300174 130.000022600349 -105.495591295378 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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152.7926 153.0867 153.2287 153.5349 153.7647 154.4952 154.8242 155.4944 155.9098 156.5715 157.4558 158.0033 158.2510 159.1392 160.2535 162.1283 162.4622 165.1736 166.7913 167.3686 168.9510 169.8258 173.5284 175.1365 175.6924 176.1026 176.5740 178.0386 180.7542 182.2820 183.2920 183.3731 183.8218 184.3537 185.5001 186.5393 187.3983 187.5851 188.7470 188.9149 189.4714 189.6554 190.3212 190.6275 190.9520 191.5787 192.3432 192.6241 194.8221 196.2771 198.2726 198.4564 200.4514 202.7804 209.7906 214.0155 231.8348 237.4425 247.6884 252.6093 255.7990 260.4193 260.6914 263.7900 457.3620 528.7204 562.8399 632.4561 635.1342 637.1023 642.0934 642.3648 645.9575 1188.6635 1193.6977 1200.3430 1200.9056 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 0.477052 -0.194439 0.854179 -0.350172 -0.351797 -0.708675 -0.635450 -0.177479 -0.094512 -0.123585 -0.276743 -0.104114 -0.109308 0.128720 0.145061 0.133587 0.132179 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