Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 28 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0667,-1.2725,1.5959;-2.4076,-.0704,.1487;-1.2228,.0223,-.9708;-3.6478,-.358,-.8027;-2.6625,1.4203,.6256;4.4723,1.6459,.8163;4.9291,-.317,.127;4.1452,.5763,.3514;2.194,-.9132,-.0394;.0956,.1508,-.6129;2.7457,.3726,.0282;.8423,-.9868,-.362;.658,1.4146,-.5351;1.9937,1.518,-.208;2.9152,-2.1965,.246;-3.7827,-1.6084,-1.4928;-3.0449,2.4702,-.2814;.3667,-1.9568,-.419;.0706,2.3003,-.7363;2.4479,2.4963,-.1495;2.1911,-3.0025,.3461;3.5961,-2.4639,-.5612;3.4941,-2.1554,1.1673;-3.6637,-2.449,-.8089;-3.0532,-1.6865,-2.2981;-4.7844,-1.6273,-1.9124;-2.8624,3.4064,.2385;-4.1031,2.394,-.5249;-2.4555,2.454,-1.1975; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1544.5875591555 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 5.709e-06 Time for diagonalization 0.304 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 0.467 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0667,-1.2725,1.5959;-2.4076,-.0704,.1487;-1.2228,.0223,-.9708;-3.6478,-.358,-.8027;-2.6625,1.4203,.6256;4.4723,1.6459,.8163;4.9291,-.317,.127;4.1452,.5763,.3514;2.194,-.9132,-.0394;.0956,.1508,-.6129;2.7457,.3726,.0282;.8423,-.9868,-.362;.658,1.4146,-.5351;1.9937,1.518,-.208;2.9152,-2.1965,.246;-3.7827,-1.6084,-1.4928;-3.0449,2.4702,-.2814;.3667,-1.9568,-.419;.0706,2.3003,-.7363;2.4479,2.4963,-.1495;2.1911,-3.0025,.3461;3.5961,-2.4639,-.5612;3.4941,-2.1554,1.1673;-3.6637,-2.449,-.8089;-3.0532,-1.6865,-2.2981;-4.7844,-1.6273,-1.9124;-2.8624,3.4064,.2385;-4.1031,2.394,-.5249;-2.4555,2.454,-1.1975; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.0667,-1.2725,1.5959;-2.4076,-.0704,.1487;-1.2228,.0223,-.9708;-3.6478,-.358,-.8027;-2.6625,1.4203,.6256;4.4723,1.6459,.8163;4.9291,-.317,.127;4.1452,.5763,.3514;2.194,-.9132,-.0394;.0956,.1508,-.6129;2.7457,.3726,.0282;.8423,-.9868,-.362;.658,1.4146,-.5351;1.9937,1.518,-.208;2.9152,-2.1965,.246;-3.7827,-1.6084,-1.4928;-3.0449,2.4702,-.2814;.3667,-1.9568,-.419;.0706,2.3003,-.7363;2.4479,2.4963,-.1495;2.1911,-3.0025,.3461;3.5961,-2.4639,-.5612;3.4941,-2.1554,1.1673;-3.6637,-2.449,-.8089;-3.0532,-1.6865,-2.2981;-4.7844,-1.6273,-1.9124;-2.8624,3.4064,.2385;-4.1031,2.394,-.5249;-2.4555,2.454,-1.1975; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1746 GEPOL Volume 1786.8438 GEPOL Surface-area 1021.4201 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71118672 1544.58755916 -3065.29874588 -5159.54625610 2094.24751023 -0.03091246 -3036.82308416 1516.11189744 2.00303361 72.000113317318 72.000113317318 144.000226634636 -108.016322365665 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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104.1827 104.5232 105.0933 105.7381 106.0169 106.3016 106.3759 106.5701 106.9187 107.0837 107.2249 107.3987 107.7220 107.9432 108.7148 109.0226 109.2414 109.6456 109.8539 110.6378 111.0637 111.3206 111.7800 111.9160 112.3297 112.5350 112.7485 112.7985 113.1043 113.3070 113.8343 113.9684 114.1363 114.2664 114.6040 115.2422 115.3448 116.0093 116.3172 116.7779 116.8836 116.9795 117.0604 117.2617 117.5631 117.8318 117.9026 118.3817 118.5654 118.7271 119.3264 119.4963 119.7933 120.1230 120.3463 121.6089 122.0744 123.1932 123.3384 124.2553 124.5979 124.7832 125.4838 125.9256 125.9647 126.3056 126.6660 126.8526 127.1139 127.5263 127.8072 128.1166 129.0875 129.7301 130.8350 131.1997 131.3503 131.4397 132.0338 132.4469 132.5371 132.7367 133.3459 133.6637 134.3020 134.4225 135.7986 136.5475 136.6462 136.8156 137.0841 137.2392 137.4717 137.7615 138.3073 138.6037 139.1159 139.5980 139.9852 140.2925 140.9266 141.0875 141.2538 141.7954 141.9494 142.2220 142.4199 142.6613 142.8818 143.5015 143.6380 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