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:-2.0606,.5391,.6287;1.0247,-.3769,1.3733;1.5594,-.4112,-.6382;3.0505,.1437,-.5887;.7809,.7534,-1.3882;-2.7137,.5965,1.9967;1.3278,-1.7111,-1.3066;-1.5213,-1.1809,.433;-.3979,-1.5262,1.3856;-3.3927,.5026,-.6055;-2.8572,.5541,-2.0238;4.1144,-.6714,-.0718;.8399,2.1246,-.9795;-2.3824,-1.8186,.6471;-1.2347,-1.3447,-.6049;-.7446,-1.5025,2.4186;-.0428,-2.5351,1.1846;-4.011,-.3782,-.4222;-3.992,1.388,-.3861;-3.6934,.6158,-2.7195;-2.2294,1.4301,-2.187;-2.2831,-.333,-2.2881;4.0245,-.7896,1.008;5.0429,-.1553,-.2982;4.1257,-1.6527,-.5448;.682,2.2314,.094;.0425,2.6426,-1.5051;1.7975,2.5648,-1.2535; 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 1344.5354998789 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 1.914e-04 Time for diagonalization 0.148 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 0.223 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:-2.0606,.5391,.6287;1.0247,-.3769,1.3733;1.5594,-.4112,-.6382;3.0505,.1437,-.5887;.7808,.7534,-1.3882;-2.7137,.5965,1.9967;1.3278,-1.7111,-1.3066;-1.5213,-1.1809,.433;-.3979,-1.5262,1.3856;-3.3927,.5026,-.6055;-2.8572,.5541,-2.0238;4.1144,-.6714,-.0718;.8399,2.1246,-.9795;-2.3824,-1.8186,.6471;-1.2347,-1.3447,-.6049;-.7446,-1.5025,2.4186;-.0428,-2.5351,1.1846;-4.011,-.3782,-.4222;-3.992,1.388,-.3861;-3.6934,.6158,-2.7195;-2.2294,1.4301,-2.187;-2.2831,-.333,-2.2881;4.0245,-.7896,1.008;5.0429,-.1553,-.2982;4.1257,-1.6527,-.5448;.682,2.2314,.094;.0425,2.6426,-1.5051;1.7975,2.5648,-1.2535; 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:-2.0606,.5391,.6287;1.0247,-.3769,1.3733;1.5594,-.4112,-.6382;3.0505,.1437,-.5887;.7809,.7534,-1.3882;-2.7137,.5965,1.9967;1.3278,-1.7111,-1.3066;-1.5213,-1.1809,.433;-.3979,-1.5262,1.3856;-3.3927,.5026,-.6055;-2.8572,.5541,-2.0238;4.1144,-.6714,-.0718;.8399,2.1246,-.9795;-2.3824,-1.8186,.6471;-1.2347,-1.3447,-.6049;-.7446,-1.5025,2.4186;-.0428,-2.5351,1.1846;-4.011,-.3782,-.4222;-3.992,1.388,-.3861;-3.6934,.6158,-2.7195;-2.2294,1.4301,-2.187;-2.2831,-.333,-2.2881;4.0245,-.7896,1.008;5.0429,-.1553,-.2982;4.1257,-1.6527,-.5448;.682,2.2314,.094;.0425,2.6426,-1.5051;1.7975,2.5648,-1.2535; 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 1627 GEPOL Volume 1637.3550 GEPOL Surface-area 887.9753 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50128876 1344.53549988 -3021.03678864 -4984.45052613 1963.41373749 -0.04491137 -3348.39762174 1671.89633298 2.00275433 64.999969203670 64.999969203670 129.999938407340 -105.501762180022 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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152.7397 153.1390 153.4944 153.6382 153.8445 154.6984 154.8553 155.4012 155.9038 156.3860 156.5100 157.9115 157.9591 158.9691 160.4168 162.1626 162.4447 165.2788 166.8362 167.5969 168.8023 170.1167 173.4244 175.1631 175.7028 176.3461 176.6532 177.8635 180.8476 182.4784 183.4236 183.7384 184.1757 185.0273 185.4323 186.4753 187.5785 187.8489 188.6635 188.8624 189.3820 190.1521 190.7190 190.9530 191.1937 191.4635 192.5798 192.9340 194.8513 196.3760 198.3923 199.0082 200.8166 203.2239 210.0475 214.3494 231.8720 237.5316 247.9787 253.7754 255.7785 259.7997 261.4999 264.9889 457.9389 530.1516 564.6190 633.7277 635.9062 637.7940 642.0023 643.4347 646.3258 1191.8925 1193.8386 1200.5233 1202.1295 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 0.509870 -0.193933 0.861100 -0.353584 -0.345534 -0.717240 -0.638482 -0.196630 -0.100188 -0.092878 -0.294478 -0.111198 -0.130889 0.140871 0.119098 0.137808 0.134203 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