Orca 5.0.4 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 28 29 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.6024,-.715,-1.3706;-3.5362,-1.4618,.0263;-.0146,1.6313,1.0548;1.291,.553,.1356;2.0912,-.3631,1.1689;2.4628,1.3219,-.644;-.8331,-1.4798,-.5153;-2.1231,-.772,-.877;3.0619,-1.359,.7691;2.2806,2.6233,-1.2423;-3.3672,-.5942,1.6156;2.5348,-2.7411,1.0575;1.4507,2.5791,-2.5008;-3.8422,.8438,1.573;-.6498,-1.476,.5589;-.8517,-2.5193,-.8391;-2.3382,-.8951,-1.939;-2.0514,.2981,-.6811;3.322,-1.2542,-.2859;3.9601,-1.1505,1.3499;1.841,3.2974,-.5053;3.2902,2.9701,-1.4551;-3.9558,-1.1728,2.329;-2.3284,-.6547,1.9446;1.6664,-2.9796,.442;3.3122,-3.4724,.834;2.2611,-2.8555,2.1068;1.4454,3.5726,-2.9501;1.8639,1.8842,-3.2319;.4156,2.3018,-2.3017;-3.271,1.4366,.8582;-4.8955,.9048,1.3002;-3.7203,1.3098,2.5529; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1549.3994229335 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 1.290e-04 Time for diagonalization 0.213 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 0.371 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.6024,-.715,-1.3706;-3.5362,-1.4618,.0263;-.0146,1.6313,1.0548;1.291,.553,.1356;2.0912,-.3631,1.1689;2.4628,1.3219,-.644;-.8331,-1.4798,-.5153;-2.1232,-.772,-.877;3.0619,-1.359,.7691;2.2806,2.6233,-1.2423;-3.3672,-.5942,1.6156;2.5348,-2.7411,1.0575;1.4507,2.5791,-2.5008;-3.8422,.8438,1.573;-.6498,-1.476,.5589;-.8517,-2.5193,-.8391;-2.3383,-.8951,-1.939;-2.0514,.2981,-.6811;3.322,-1.2542,-.2859;3.9601,-1.1505,1.3499;1.841,3.2974,-.5053;3.2902,2.9701,-1.4551;-3.9558,-1.1728,2.329;-2.3284,-.6547,1.9446;1.6664,-2.9796,.442;3.3122,-3.4724,.834;2.2611,-2.8555,2.1068;1.4454,3.5726,-2.9501;1.8639,1.8842,-3.2319;.4156,2.3018,-2.3017;-3.271,1.4366,.8582;-4.8955,.9048,1.3002;-3.7203,1.3098,2.5529; 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" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.6024,-.715,-1.3706;-3.5362,-1.4618,.0263;-.0146,1.6313,1.0548;1.291,.553,.1356;2.0912,-.3631,1.1689;2.4628,1.3219,-.644;-.8331,-1.4798,-.5153;-2.1231,-.772,-.877;3.0619,-1.359,.7691;2.2806,2.6233,-1.2423;-3.3672,-.5942,1.6156;2.5348,-2.7411,1.0575;1.4507,2.5791,-2.5008;-3.8422,.8438,1.573;-.6498,-1.476,.5589;-.8517,-2.5193,-.8391;-2.3382,-.8951,-1.939;-2.0514,.2981,-.6811;3.322,-1.2542,-.2859;3.9601,-1.1505,1.3499;1.841,3.2974,-.5053;3.2902,2.9701,-1.4551;-3.9558,-1.1728,2.329;-2.3284,-.6547,1.9446;1.6664,-2.9796,.442;3.3122,-3.4724,.834;2.2611,-2.8555,2.1068;1.4454,3.5726,-2.9501;1.8639,1.8842,-3.2319;.4156,2.3018,-2.3017;-3.271,1.4366,.8582;-4.8955,.9048,1.3002;-3.7203,1.3098,2.5529; 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 1881 GEPOL Volume 2121.6710 GEPOL Surface-area 1088.5780 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.87213318 1549.39942293 -3552.27155611 -5842.08737043 2289.81581432 -0.01941253 -4000.71692805 1997.84479487 2.00251638 73.000018448020 73.000018448020 146.000036896040 -120.679824463854 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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87.3052 87.5383 87.6382 87.9561 88.3240 88.4342 88.7352 88.9249 89.1609 89.4530 89.5525 89.7416 89.9343 90.1052 90.1847 90.2998 90.4959 90.7624 90.8924 91.1143 91.3969 91.6777 91.8098 92.0531 92.5737 92.7929 93.4860 93.6198 94.0818 94.2132 94.5228 94.8054 94.9769 96.5028 97.1924 97.4842 97.5906 97.7466 97.8107 98.0816 98.4706 98.8021 98.9926 99.4950 99.7094 99.8864 100.0131 100.1633 100.6923 100.7548 100.8915 101.0447 101.2336 101.3691 101.5041 101.9950 102.1988 102.3422 102.7886 102.9620 103.0271 103.4323 103.7132 103.8840 104.2738 104.9002 105.2030 105.3801 105.4964 105.9490 106.0519 106.2552 106.3527 106.5465 107.0839 107.4791 107.5521 108.0700 108.1651 108.5106 108.8778 108.9373 109.1495 109.3624 109.7826 109.8732 110.2109 110.4876 110.7212 111.0335 111.0402 111.1685 111.8072 111.9035 111.9556 112.1625 112.7287 112.8930 113.0418 113.4015 113.5737 113.6433 113.8315 114.0964 114.2220 114.3502 114.5123 114.6810 114.9133 115.1054 115.1936 115.4641 115.7259 115.8531 116.8081 117.4135 117.9594 118.2258 118.6398 118.9115 119.1258 119.3727 119.7777 119.9733 120.0779 120.5322 120.7531 121.1415 121.2989 121.5156 122.1159 122.2761 122.5858 122.7213 123.1651 123.3977 123.9111 124.7569 126.1846 126.3172 126.5429 126.8799 127.2138 127.4396 127.7734 128.3660 128.5302 128.8463 129.4390 129.6206 130.0610 130.1709 130.6169 130.8632 131.9267 133.1839 133.3910 133.5507 133.8316 134.3015 134.6035 134.8172 134.8848 135.0841 135.1304 135.2051 136.2247 136.7618 136.8614 136.9863 137.3910 138.2862 138.3221 138.6769 139.5887 140.8871 141.4391 142.1298 142.3785 142.9067 143.4968 143.5968 143.8046 144.0280 144.3874 144.7222 144.7849 145.8763 146.9651 147.2339 147.6283 147.6671 148.0552 148.2982 148.4336 148.4476 148.4814 148.5394 148.8217 149.0208 149.4217 149.8754 150.2179 150.4679 150.6705 150.7368 150.8888 152.0223 152.1780 152.3450 152.6271 153.0183 153.2901 153.4639 153.6303 154.0525 154.3925 154.5912 155.6984 155.9025 156.2739 156.7221 156.9418 157.2471 157.5706 157.9648 158.1995 158.5414 158.7661 159.9319 161.0691 162.1777 163.3900 166.1071 166.7162 167.2490 170.1797 171.0497 174.1896 178.7381 181.8905 183.2695 184.1645 186.0142 187.0447 187.7959 188.3379 188.6883 189.2506 189.4487 189.5782 189.8907 190.0420 190.2357 190.7675 191.1192 191.6984 192.1041 193.1894 195.1103 196.2395 197.3399 199.1282 199.6174 202.3547 211.1319 219.1770 230.9422 247.2574 247.5506 248.4287 249.8366 256.2192 256.6835 259.4927 261.3877 262.2276 432.6300 524.4029 529.5625 538.8685 632.2390 633.7725 635.9206 636.5227 637.0138 646.1731 646.5485 646.7820 1202.4331 1203.6081 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 30 31 32 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.187934 -0.189299 -0.454231 0.660194 -0.357015 -0.359358 -0.103116 -0.117221 0.032629 0.037192 -0.092128 -0.236461 -0.246444 -0.261003 0.112291 0.135298 0.128725 0.095928 0.092624 0.108301 0.094639 0.110317 0.110126 0.086080 0.077614 0.098756 0.092645 0.103175 0.092252 0.074623 0.078166 0.086768 0.095867 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 S S S P O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 16.1879 16.1893 16.4542 14.3398 8.3570 8.3594 6.1031 6.1172 5.9674 5.9628 6.0921 6.2365 6.2464 6.2610 0.8877 0.8647 0.8713 0.9041 0.9074 0.8917 0.9054 0.8897 0.8899 0.9139 0.9224 0.9012 0.9074 0.8968 0.9077 0.9254 0.9218 0.9132 0.9041 16.0000 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1879 -0.1893 -0.4542 0.6602 -0.3570 -0.3594 -0.1031 -0.1172 0.0326 0.0372 -0.0921 -0.2365 -0.2464 -0.2610 0.1123 0.1353 0.1287 0.0959 0.0926 0.1083 0.0946 0.1103 0.1101 0.0861 0.0776 0.0988 0.0926 0.1032 0.0923 0.0746 0.0782 0.0868 0.0959 2.2550 2.1567 2.0002 5.4201 2.0947 2.0825 3.8449 3.9524 3.8716 3.8534 3.9157 3.9230 3.8888 3.9144 1.0215 1.0140 1.0116 1.0296 1.0024 0.9971 1.0118 0.9904 1.0054 1.0227 1.0086 1.0091 1.0034 1.0117 1.0029 1.0172 1.0036 1.0149 1.0035 2.2550 2.1567 2.0002 5.4201 2.0947 2.0825 3.8449 3.9524 3.8716 3.8534 3.9157 3.9230 3.8888 3.9144 1.0215 1.0140 1.0116 1.0296 1.0024 0.9971 1.0118 0.9904 1.0054 1.0227 1.0086 1.0091 1.0034 1.0117 1.0029 1.0172 1.0036 1.0149 1.0035 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1034 0.8965 0.9910 1.0101 1.8180 1.2096 1.1500 0.8388 0.8683 0.9270 0.9916 0.9738 0.9829 1.0004 0.9679 0.9904 0.9798 0.9535 1.0000 0.9774 0.9354 0.9805 0.9903 0.9818 0.9860 0.9883 0.9820 0.9864 0.9834 0.9916 0.9915 0.9849 0 3 0 6 1 7 1 10 2 3 3 4 3 5 4 8 5 9 6 7 6 14 6 15 7 16 7 17 8 11 8 18 8 19 9 12 9 20 9 21 10 13 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 30 13 31 13 32 -0.016249486 -2002.888382663074 -2.10836 3.48080 1.37243 -1.11876 0.62300 -0.49576 -0.14359 -0.64306 -0.78665 1.65776 4.21369