Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9283,.6105,-.5328;3.576,-.0829,-.9387;3.247,1.8215,-.0333;-.0212,-1.0487,.5897;1.7082,-1.8761,-.6581;1.6815,.3698,.184;2.8657,.6868,-.2853;-1.6876,.7497,.2105;-2.5379,1.8422,.8878;-2.7418,-.1554,-.4516;-.816,-.0016,1.2054;-3.972,1.3762,.6582;1.1638,-.8638,.0034;1.0816,-3.1674,-.825;-1.0444,1.1938,-.5518;-2.3616,2.8107,.4204;-2.3141,1.9479,1.9505;-2.4685,-.4808,-1.4559;-2.9102,-1.0559,.1584;-1.4455,-.4828,1.9554;-.1577,.683,1.7333;-4.3192,.7628,1.4999;-4.6818,2.1927,.5226;-.4929,-1.9266,.4323;2.6157,-1.709,-1.064;1.7542,-3.7933,-1.4021;.1391,-3.0948,-1.3699;.9013,-3.6603,.1312; 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 840 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 630 ENuc 953.4980820643 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 4.533e-05 Time for diagonalization 0.137 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.208 sec 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9283,.6105,-.5328;3.576,-.0829,-.9387;3.247,1.8215,-.0333;-.0212,-1.0487,.5897;1.7082,-1.8761,-.6581;1.6815,.3698,.184;2.8657,.6868,-.2853;-1.6876,.7497,.2105;-2.5379,1.8422,.8878;-2.7418,-.1554,-.4516;-.816,-.0016,1.2054;-3.972,1.3762,.6582;1.1638,-.8638,.0034;1.0816,-3.1674,-.825;-1.0444,1.1938,-.5518;-2.3616,2.8107,.4204;-2.3141,1.9479,1.9505;-2.4685,-.4808,-1.4559;-2.9102,-1.0559,.1584;-1.4455,-.4828,1.9554;-.1577,.683,1.7333;-4.3192,.7628,1.4999;-4.6818,2.1927,.5226;-.4928,-1.9266,.4323;2.6157,-1.709,-1.064;1.7542,-3.7933,-1.4021;.1391,-3.0948,-1.3699;.9013,-3.6603,.1312; 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" 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9283,.6105,-.5328;3.576,-.0829,-.9387;3.247,1.8215,-.0333;-.0212,-1.0487,.5897;1.7082,-1.8761,-.6581;1.6815,.3698,.184;2.8657,.6868,-.2853;-1.6876,.7497,.2105;-2.5379,1.8422,.8878;-2.7418,-.1554,-.4516;-.816,-.0016,1.2054;-3.972,1.3762,.6582;1.1638,-.8638,.0034;1.0816,-3.1674,-.825;-1.0444,1.1938,-.5518;-2.3616,2.8107,.4204;-2.3141,1.9479,1.9505;-2.4685,-.4808,-1.4559;-2.9102,-1.0559,.1584;-1.4455,-.4828,1.9554;-.1577,.683,1.7333;-4.3192,.7628,1.4999;-4.6818,2.1927,.5226;-.4929,-1.9266,.4323;2.6157,-1.709,-1.064;1.7542,-3.7933,-1.4021;.1391,-3.0948,-1.3699;.9013,-3.6603,.1312; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 1658 GEPOL Volume 1324.5485 GEPOL Surface-area 799.0077 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -719.85047425 953.49808206 -1673.34855631 -2872.37655770 1199.02800139 -0.05352464 -1436.76552414 716.91504989 2.00409452 53.999928568108 53.999928568108 107.999857136217 -66.962816427129 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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126.6758 127.2327 127.6098 127.7608 128.1085 128.3272 128.6320 128.9507 129.0037 129.4154 129.7538 130.0353 130.7873 130.9805 131.3255 131.4372 131.5865 131.9260 132.0959 132.3101 132.3613 132.8405 132.8927 133.3267 133.7464 133.9889 134.4794 134.9924 135.2484 135.7136 136.0051 136.6190 136.7871 137.1944 137.6633 138.2771 138.7817 139.2058 139.3818 139.5206 139.6707 140.5542 140.7279 141.1595 141.2370 141.6213 142.1005 142.3851 142.6231 142.7968 142.9271 143.1353 143.3249 143.4672 143.8599 144.3354 144.7090 145.2765 145.7150 146.0825 146.5183 146.5804 146.7907 147.1289 147.6663 148.0748 148.1819 148.4482 148.8114 149.0541 149.3056 150.0254 150.2392 150.5549 150.9590 150.9840 151.7559 152.4490 152.7320 153.0890 153.2234 153.7364 153.8124 154.2153 155.1011 155.6037 155.8129 155.9570 156.7219 156.9867 157.5907 158.1769 158.3788 158.5372 158.7074 158.8776 159.3289 159.6780 160.1247 160.7014 161.9519 162.5145 162.8299 163.1102 164.7647 165.8384 166.2132 168.6849 169.3777 171.7872 173.1065 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