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:-2.5422,-1.8979,.897;-2.438,-.1727,.0828;-1.1291,.7281,.417;-2.3922,-.1121,-1.5088;-3.5782,.8081,.5792;4.5929,-1.053,-1.146;5.0775,.0571,.6058;4.2794,-.3605,-.2022;2.4637,1.0858,.6962;.1795,.4033,.2295;2.8785,-.0396,-.0296;1.0925,1.2787,.7992;.6109,-.7067,-.485;1.9685,-.9103,-.6154;3.3614,2.1011,1.3372;-3.171,-.9941,-2.3274;-3.7004,2.1671,.123;.7211,2.1415,1.3374;-.0683,-1.4111,-.9428;2.3105,-1.7734,-1.1676;2.7707,2.9598,1.6497;3.8548,1.7011,2.222;4.1359,2.459,.6606;-2.8094,-.8715,-3.3442;-4.2269,-.7309,-2.285;-3.0403,-2.0313,-2.0215;-3.5551,2.2489,-.9533;-2.9871,2.8062,.6408;-4.7104,2.4834,.3678; 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 1529.3202650874 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 5.664e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.457 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:-2.5422,-1.8979,.897;-2.438,-.1727,.0828;-1.1291,.7281,.417;-2.3922,-.1121,-1.5088;-3.5782,.8081,.5792;4.5929,-1.053,-1.146;5.0775,.0571,.6058;4.2794,-.3605,-.2022;2.4637,1.0858,.6962;.1795,.4033,.2295;2.8785,-.0396,-.0296;1.0925,1.2787,.7992;.6109,-.7067,-.485;1.9685,-.9103,-.6154;3.3614,2.1011,1.3372;-3.171,-.9941,-2.3274;-3.7004,2.1671,.123;.7211,2.1415,1.3374;-.0683,-1.4111,-.9428;2.3105,-1.7734,-1.1676;2.7707,2.9598,1.6497;3.8548,1.7011,2.222;4.1359,2.459,.6606;-2.8094,-.8715,-3.3442;-4.2269,-.7309,-2.285;-3.0403,-2.0313,-2.0215;-3.5551,2.2489,-.9533;-2.9871,2.8062,.6408;-4.7104,2.4834,.3678; 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:-2.5422,-1.8979,.897;-2.438,-.1727,.0828;-1.1291,.7281,.417;-2.3922,-.1121,-1.5088;-3.5782,.8081,.5792;4.5929,-1.053,-1.146;5.0775,.0571,.6058;4.2794,-.3605,-.2022;2.4637,1.0858,.6962;.1795,.4033,.2295;2.8785,-.0396,-.0296;1.0925,1.2787,.7992;.6109,-.7067,-.485;1.9685,-.9103,-.6154;3.3614,2.1011,1.3372;-3.171,-.9941,-2.3274;-3.7004,2.1671,.123;.7211,2.1415,1.3374;-.0683,-1.4111,-.9428;2.3105,-1.7734,-1.1676;2.7707,2.9598,1.6497;3.8548,1.7011,2.222;4.1359,2.459,.6606;-2.8094,-.8715,-3.3442;-4.2269,-.7309,-2.285;-3.0403,-2.0313,-2.0215;-3.5551,2.2489,-.9533;-2.9871,2.8062,.6408;-4.7104,2.4834,.3678; 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 1778.1965 GEPOL Surface-area 1020.4752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.71057770 1529.32026509 -3050.03084279 -5128.91250622 2078.88166343 -0.03006853 -3036.83220168 1516.12162397 2.00302677 72.000028241942 72.000028241942 144.000056483884 -108.021757188825 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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104.3019 105.3317 105.4578 105.9402 105.9712 106.1959 106.3460 106.6475 106.7096 106.9733 107.1957 107.8027 107.8784 108.0188 108.7571 109.1240 109.6924 110.0814 110.3267 110.7342 111.3859 111.4273 111.6629 112.1290 112.1595 112.6006 112.7063 112.8311 112.9851 113.1633 113.8709 113.9645 114.1147 114.2017 114.3907 115.2898 115.4520 116.0204 116.2489 116.4376 116.6754 116.9623 117.0867 117.1655 117.4374 117.6833 118.0672 118.3396 118.4212 118.8896 119.4009 119.5708 119.7344 119.9540 120.6956 122.0016 122.2198 123.0879 123.7574 124.3166 124.6611 125.0271 125.4649 125.8230 125.9095 126.2103 126.8257 127.0672 127.1715 127.4659 127.8898 128.3030 129.0270 130.3518 131.0180 131.1739 131.3410 131.8247 132.2488 132.3490 132.5578 132.9033 133.2967 133.8403 134.5159 134.5724 135.5914 136.4438 136.5685 136.9856 137.0136 137.4518 137.5303 138.3989 138.6003 138.8777 139.4288 139.5583 139.9057 140.3438 141.0107 141.0587 141.3717 141.4234 142.1307 142.3872 142.5493 142.7295 143.0774 143.3347 143.5264 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