Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 29 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 210.16989999999993 AuxInfo=1/0/N:17,13,16,14,11,12,15,7,8,9,6,4,10,5,2,1,3/E:(5,6)(8,9)/CRV:3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:30nNN2N2C3C3C3C3C3C3C3C3C3CC3C2C2CHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s2;s4;s4;s6;s3s9;s7;s8;s6;s11s12;s10;s15;s16;s1;s7;s8;s9;s11;s12;s13;s13;s13;s14;s17;s17;s17;/rC:1.1747,1.2602,.001;-.87,2.234,.0014;-.6872,-.1329,-.0026;2.2287,.3519,.0004;-.1752,1.0867,.0002;-2.1885,2.1439,.0007;3.5178,.9014,-.0005;2.0972,-1.0391,.001;-2.8309,.9041,-.0016;-2.021,-.2153,-.0044;4.6369,.0887,-.0008;3.2316,-1.8411,.0007;-2.9855,3.4047,.0012;4.5052,-1.2948,-.0002;-2.5821,-1.5291,-.0055;-3.0449,-2.6413,.0018;-3.5975,-3.9808,.0021;1.4495,2.2317,.0018;3.6396,1.9789,-.001;1.1232,-1.4975,.0018;-3.9082,.8248,-.0023;5.6193,.543,-.0016;3.104,-2.9162,.0013;-2.3436,4.2821,.0002;-3.6354,3.4465,-.874;-3.6332,3.447,.878;5.3789,-1.9324,-.0004;-4.6868,-3.9565,-.0059;-3.2644,-4.5367,-.8748;-3.2772,-4.5321,.8866; 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 976 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 709 ENuc 1051.8878780527 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 7.544e-06 Time for diagonalization 0.183 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.281 sec 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 210.16989999999993 AuxInfo=1/0/N:17,13,16,14,11,12,15,7,8,9,6,4,10,5,2,1,3/E:(5,6)(8,9)/CRV:3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:30nNN2N2C3C3C3C3C3C3C3C3C3CC3C2C2CHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s2;s4;s4;s6;s3s9;s7;s8;s6;s11s12;s10;s15;s16;s1;s7;s8;s9;s11;s12;s13;s13;s13;s14;s17;s17;s17;/rC:1.1747,1.2602,.001;-.87,2.234,.0014;-.6872,-.1329,-.0026;2.2287,.3519,.0004;-.1752,1.0867,.0002;-2.1885,2.1439,.0007;3.5178,.9014,-.0005;2.0972,-1.0391,.001;-2.8309,.9041,-.0016;-2.021,-.2153,-.0044;4.6369,.0887,-.0008;3.2316,-1.8411,.0007;-2.9855,3.4047,.0012;4.5052,-1.2948,-.0002;-2.5821,-1.5291,-.0055;-3.0449,-2.6413,.0018;-3.5975,-3.9808,.0021;1.4495,2.2317,.0018;3.6396,1.9789,-.001;1.1232,-1.4975,.0018;-3.9082,.8248,-.0023;5.6193,.543,-.0016;3.104,-2.9162,.0013;-2.3436,4.2821,.0002;-3.6354,3.4465,-.874;-3.6332,3.447,.878;5.3789,-1.9324,-.0004;-4.6868,-3.9565,-.0059;-3.2644,-4.5367,-.8748;-3.2772,-4.5321,.8866; 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" 210.16989999999993 AuxInfo=1/0/N:17,13,16,14,11,12,15,7,8,9,6,4,10,5,2,1,3/E:(5,6)(8,9)/CRV:3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2/rA:30nNN2N2C3C3C3C3C3C3C3C3C3CC3C2C2CHHHHHHHHHHHHH/rB:;;s1;s1s2s3;s2;s4;s4;s6;s3s9;s7;s8;s6;s11s12;s10;s15;s16;s1;s7;s8;s9;s11;s12;s13;s13;s13;s14;s17;s17;s17;/rC:1.1747,1.2602,.001;-.87,2.234,.0014;-.6872,-.1329,-.0026;2.2287,.3519,.0004;-.1752,1.0867,.0002;-2.1885,2.1439,.0007;3.5178,.9014,-.0005;2.0972,-1.0391,.001;-2.8309,.9041,-.0016;-2.021,-.2153,-.0044;4.6369,.0887,-.0008;3.2316,-1.8411,.0007;-2.9855,3.4047,.0012;4.5052,-1.2948,-.0002;-2.5821,-1.5291,-.0055;-3.0449,-2.6413,.0018;-3.5975,-3.9808,.0021;1.4495,2.2317,.0018;3.6396,1.9789,-.001;1.1232,-1.4975,.0018;-3.9082,.8248,-.0023;5.6193,.543,-.0016;3.104,-2.9162,.0013;-2.3436,4.2821,.0002;-3.6354,3.4465,-.874;-3.6332,3.447,.878;5.3789,-1.9324,-.0004;-4.6868,-3.9565,-.0059;-3.2644,-4.5367,-.8748;-3.2772,-4.5321,.8866; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 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 1627.0319 GEPOL Surface-area 944.5789 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -705.59282688 1051.88787805 -1757.48070493 -3041.92542489 1284.44471995 -0.02357686 -1408.06340706 702.47058018 2.00444467 59.000007042163 59.000007042163 118.000014084326 -69.923118639195 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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104.3705 104.6181 104.9689 105.3193 105.5580 105.5792 105.5835 105.8576 106.0975 106.2075 106.8282 106.9922 107.2085 107.2880 107.3022 107.5888 107.7041 108.0890 108.1435 108.4943 108.8160 109.0244 109.2284 109.4228 109.4975 110.1749 110.3890 110.6041 110.7365 110.9131 111.2436 111.4557 111.5629 112.0721 112.2871 112.3186 112.5642 112.8172 113.1175 113.8247 113.9250 114.0308 114.2895 114.4253 114.6808 114.8618 115.0596 115.2387 115.5614 116.2159 116.4670 116.6571 117.2515 117.3479 117.5046 117.7715 118.1801 118.3170 118.4814 118.6149 118.9928 119.0017 119.2508 119.5400 119.5448 119.9054 120.2464 120.4382 120.6816 121.0881 121.5483 121.7651 122.1276 123.0213 123.4974 123.6855 123.7470 124.6121 125.1932 125.3741 125.9279 126.3299 126.3586 127.2415 127.9373 128.7277 128.8165 128.8309 129.0157 129.7196 129.9187 130.5062 130.6716 131.0138 131.2976 131.8903 131.8974 132.2234 132.6855 132.8360 133.2260 133.2490 133.5341 133.7183 133.9301 134.2345 134.3309 134.7630 134.9488 135.8529 136.0509 136.8767 137.7643 137.8562 138.3034 138.8101 138.8432 139.2450 139.9001 140.1228 140.7411 140.8753 141.2319 141.6038 142.2803 142.6751 142.6972 142.7772 142.8914 143.2279 143.6654 144.1411 144.2556 144.6268 145.2321 145.4836 145.5146 145.8199 146.4096 146.7088 147.1239 147.5411 147.6376 147.7915 148.3633 148.3847 148.5652 149.0178 149.1317 149.4518 149.7678 149.8908 150.8644 151.0389 151.1932 151.3337 152.4637 153.0166 154.1740 154.2481 155.0722 155.7839 156.0867 156.6322 156.8214 156.8545 156.9199 157.2977 157.8389 158.1277 158.2178 158.8880 160.1496 160.6530 161.1910 162.8588 163.4389 165.8237 166.5092 168.4008 168.8935 169.0536 169.6598 173.3061 177.5656 179.1795 182.1439 188.7895 192.8696 621.2327 628.5454 631.7324 632.9865 634.6035 635.2710 637.2981 638.4425 642.2529 644.5775 647.9822 652.5219 658.1806 659.4020 887.8563 895.8992 908.6526 -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 28 29 N N N C C C C C C C C C C C C C C H H H H H H H H H H 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7 11 7 19 8 9 8 20 9 14 9 15 10 13 10 21 11 13 11 22 12 23 12 24 12 25 13 26 14 15 15 16 16 27 16 28 16 29 -0.009663558 -705.602490439953 -4.14497 2.95215 -1.19283 -2.46332 2.57351 0.11020 0.01188 -0.00921 0.00267 1.19791 3.04484