Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6822,-1.1271,1.2483;-.2824,-1.6097,2.1607;1.8471,-1.9158,1.3923;.1869,-1.2982,-.0521;.9693,.2779,1.4563;1.2959,.4569,2.3463;-1.8057,1.5449,1.1514;3.4742,.4121,-.4777;-1.0311,2.091,.9135;-.9922,2.1725,-.5724;-2.9807,-1.1268,-.9383;-3.0807,-.7305,-.0512;-.2734,1.5118,1.1386;-2.0537,-1.3866,-.9754;2.9235,1.2216,-.4578;2.3076,1.0493,.2726;1.0403,.8004,-2.3211;1.784,.9923,-1.6876;.7664,-.0951,-2.0909;4.2401,-1.2171,-.25;4.1622,-1.736,-1.0536;3.5487,-1.5663,.3258;-3.0193,1.0604,-2.4762;-2.8264,.7864,-3.3787;-3.045,.2211,-1.9497;-.9535,2.2062,-1.6053;-.1435,1.6481,-1.9019;-1.8059,1.7463,-1.974;-2.8567,.0802,1.5748;-2.1679,-.4826,1.9528;-3.55,.1189,2.2434; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.1743643212 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.055e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6822,-1.1271,1.2483;-.2824,-1.6097,2.1607;1.8471,-1.9158,1.3923;.1869,-1.2982,-.0521;.9693,.2779,1.4563;1.2959,.4569,2.3463;-1.8057,1.5449,1.1514;3.4742,.4121,-.4777;-1.0311,2.091,.9135;-.9922,2.1725,-.5724;-2.9807,-1.1268,-.9383;-3.0807,-.7305,-.0512;-.2734,1.5118,1.1386;-2.0537,-1.3866,-.9754;2.9235,1.2216,-.4578;2.3076,1.0493,.2726;1.0403,.8004,-2.3211;1.784,.9923,-1.6876;.7664,-.0951,-2.0909;4.2401,-1.2171,-.25;4.1622,-1.736,-1.0536;3.5487,-1.5663,.3258;-3.0193,1.0604,-2.4762;-2.8264,.7864,-3.3787;-3.045,.2211,-1.9497;-.9535,2.2062,-1.6053;-.1435,1.6481,-1.9019;-1.8059,1.7463,-1.974;-2.8567,.0802,1.5748;-2.1679,-.4826,1.9528;-3.55,.1189,2.2434; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2183 GEPOL Volume 1378.1202 GEPOL Surface-area 1001.6532 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60636876 1072.17436432 -2082.78073309 -3536.21925196 1453.43851888 -0.08421852 -2014.90079506 1004.29442630 2.00628495 61.000048268929 61.000048268929 122.000096537857 -64.257842483642 -5.529370355353 -69.787212838995 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4942 -681.4725 -681.4049 -531.2897 -530.8283 -530.5197 -530.4427 -530.3800 -530.3403 -530.2916 -530.1321 -529.9981 -191.8234 -35.4000 -34.1249 -34.0458 -31.8003 -30.7987 -30.5988 -30.4890 -30.3482 -30.2142 -30.0339 -29.8380 -29.6635 -17.1724 -17.0549 -17.0238 -16.5046 -16.2662 -16.1915 -16.1190 -16.0340 -15.9846 -15.7825 -15.5890 -15.0329 -14.8851 -13.5293 -13.3940 -13.0835 -12.8285 -12.7376 -12.6089 -12.5905 -12.4921 -12.4531 -12.2903 -12.0121 -11.7852 -11.7379 -11.3572 -10.9341 -10.5790 -10.4802 -10.3405 -10.2744 -10.1902 -10.1531 -9.9379 -9.8822 2.6335 3.5446 3.9923 4.5158 4.7820 5.1978 5.9976 6.1587 6.4116 6.5221 7.4070 7.7038 8.1430 8.3092 8.5292 8.7608 9.1501 9.3245 9.7937 10.3422 10.4024 11.0118 12.7583 13.3292 14.1127 15.1632 20.6642 21.2026 22.3718 22.8954 22.9964 23.7862 23.8503 24.0263 24.2547 24.5610 24.9083 25.3994 25.6703 26.2319 26.3094 26.3197 26.4810 26.7973 27.0452 27.5430 27.7700 27.9342 27.9525 28.2650 28.7366 28.9688 29.3092 29.8700 30.2671 30.3600 30.5213 30.9324 31.4010 31.6884 31.8386 32.0004 32.1879 32.4078 32.7218 33.0300 33.0605 33.2429 33.5313 33.6765 34.0755 34.3650 35.1181 35.3434 35.5185 36.0420 36.6794 37.0633 37.2932 37.5402 38.2674 39.0614 39.8480 40.1548 40.8576 41.2680 41.6635 42.6401 45.2205 46.6369 46.6981 46.8907 46.9712 47.5877 47.7139 47.8118 47.8830 47.9705 47.9904 48.1021 48.1097 48.1484 48.2684 48.3571 48.4170 48.4705 48.5787 48.7522 48.8194 49.0083 49.1054 49.1832 49.2274 49.4527 49.5283 49.6766 50.0520 50.4102 51.0079 51.4575 52.3585 52.5475 52.8592 53.1623 53.5628 54.0650 54.2960 54.3825 55.8611 56.8284 63.1663 65.3821 66.0681 66.4444 67.1792 67.2696 67.6713 68.0112 69.0280 69.4175 69.5293 71.6206 72.7122 73.0361 73.5260 73.7160 74.0111 74.5242 74.9236 75.1745 75.3885 78.7615 79.0926 84.9531 87.5750 89.1052 89.2060 270.8560 687.9770 688.8650 689.9014 692.5972 693.9523 695.0297 695.7199 696.1356 698.4929 890.5312 890.9986 898.9111 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.698786 -0.419192 -0.416656 -0.409139 -0.757901 0.478662 0.467287 0.454131 -0.930326 0.504041 -0.904621 0.466481 0.479605 0.458312 -0.931843 0.461072 -0.909858 0.469617 0.464811 -0.890479 0.466664 0.466177 -0.904327 0.473918 0.475444 -0.913177 0.501727 0.503495 -0.864749 0.478951 0.483088 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3012 9.4192 9.4167 9.4091 8.7579 0.5213 0.5327 0.5459 8.9303 0.4960 8.9046 0.5335 0.5204 0.5417 8.9318 0.5389 8.9099 0.5304 0.5352 8.8905 0.5333 0.5338 8.9043 0.5261 0.5246 8.9132 0.4983 0.4965 8.8647 0.5210 0.5169 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6988 -0.4192 -0.4167 -0.4091 -0.7579 0.4787 0.4673 0.4541 -0.9303 0.5040 -0.9046 0.4665 0.4796 0.4583 -0.9318 0.4611 -0.9099 0.4696 0.4648 -0.8905 0.4667 0.4662 -0.9043 0.4739 0.4754 -0.9132 0.5017 0.5035 -0.8647 0.4790 0.4831 3.6616 0.9798 0.9870 0.9920 1.8983 0.7504 0.8013 0.8186 1.6422 0.7735 1.6475 0.8021 0.7913 0.7862 1.6222 0.8033 1.6564 0.8085 0.7789 1.6541 0.7671 0.7918 1.6642 0.7604 0.8002 1.6635 0.7769 0.7734 1.7313 0.7711 0.7528 3.6616 0.9798 0.9870 0.9920 1.8983 0.7504 0.8013 0.8186 1.6422 0.7735 1.6475 0.8021 0.7913 0.7862 1.6222 0.8033 1.6564 0.8085 0.7789 1.6541 0.7671 0.7918 1.6642 0.7604 0.8002 1.6635 0.7769 0.7734 1.7313 0.7711 0.7528 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 0.8950 0.8852 0.9047 0.8838 0.7423 0.1294 0.6853 0.1159 0.6835 0.1369 0.2432 0.6577 0.5292 0.6836 0.7573 0.1718 0.1195 0.7033 0.1812 0.6278 0.7523 0.2327 0.7694 0.7208 0.7603 0.6271 0.2423 0.5422 0.5297 0.7148 0.7509 0 1 0 2 0 3 0 4 4 5 4 12 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013020162 -1010.513875047210 -6.85484 4.76635 -2.08849 12.28661 -12.60919 -0.32259 -10.96335 10.83721 -0.12613 2.11702 5.38103 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6827,-1.1231,1.242;-.2828,-1.6054,2.1534;1.8408,-1.9227,1.3841;.1888,-1.2801,-.0625;.975,.28,1.4574;1.2991,.4538,2.3478;-1.7993,1.5449,1.1567;3.4703,.412,-.4765;-1.0268,2.09,.9118;-.999,2.1665,-.5727;-2.981,-1.1251,-.935;-3.0743,-.7375,-.044;-.2673,1.5111,1.1376;-2.0559,-1.3904,-.9738;2.9185,1.2202,-.456;2.3044,1.0458,.2766;1.0447,.8028,-2.32;1.7841,.9867,-1.6827;.768,-.0941,-2.099;4.2451,-1.2198,-.2446;4.1482,-1.7221,-1.0597;3.5518,-1.5663,.3311;-3.0152,1.0574,-2.4752;-2.832,.7776,-3.3792;-3.0474,.2203,-1.9442;-.9505,2.2071,-1.6063;-.1356,1.6524,-1.8992;-1.798,1.7448,-1.9823;-2.8587,.0806,1.576;-2.1794,-.486,1.9636;-3.5578,.1257,2.2374; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1072.6730921396 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.059e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6827,-1.1231,1.242;-.2828,-1.6054,2.1534;1.8408,-1.9227,1.3841;.1888,-1.2801,-.0625;.975,.28,1.4574;1.2991,.4538,2.3478;-1.7993,1.5449,1.1567;3.4703,.412,-.4765;-1.0268,2.09,.9118;-.999,2.1665,-.5727;-2.981,-1.1251,-.935;-3.0743,-.7375,-.044;-.2673,1.5111,1.1376;-2.0559,-1.3904,-.9738;2.9185,1.2202,-.456;2.3044,1.0458,.2766;1.0447,.8028,-2.32;1.7841,.9867,-1.6827;.768,-.0941,-2.099;4.2451,-1.2198,-.2446;4.1482,-1.7221,-1.0597;3.5518,-1.5663,.3311;-3.0152,1.0574,-2.4752;-2.832,.7776,-3.3792;-3.0474,.2203,-1.9442;-.9505,2.2071,-1.6063;-.1356,1.6524,-1.8992;-1.798,1.7448,-1.9823;-2.8587,.0806,1.576;-2.1794,-.486,1.9636;-3.5578,.1257,2.2374; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2184 GEPOL Volume 1378.4895 GEPOL Surface-area 1001.6304 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60665659 1072.67309214 -2083.27974873 -3537.23143241 1453.95168368 -0.08410234 -2014.89951213 1004.29285554 2.00628681 61.000060643119 61.000060643119 122.000121286237 -64.257350668620 -5.529433658897 -69.786784327517 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 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-16.1229 -16.0345 -15.9803 -15.7788 -15.5909 -15.0279 -14.8856 -13.5363 -13.4026 -13.0894 -12.8230 -12.7391 -12.6116 -12.5804 -12.4919 -12.4499 -12.3026 -12.0144 -11.7894 -11.7416 -11.3603 -10.9408 -10.5776 -10.4771 -10.3389 -10.2795 -10.1834 -10.1545 -9.9432 -9.8888 2.6410 3.5408 3.9960 4.5153 4.7843 5.2004 5.9959 6.1627 6.4052 6.5252 7.4107 7.7099 8.1517 8.3111 8.5312 8.7845 9.1447 9.3438 9.7476 10.3433 10.4116 10.9904 12.7351 13.3369 14.0809 15.1329 20.6660 21.1796 22.3751 22.9114 22.9830 23.7836 23.8470 24.0208 24.2465 24.5562 24.8894 25.3930 25.6695 26.2304 26.3129 26.3345 26.4810 26.8259 27.0333 27.5524 27.7904 27.9352 27.9619 28.2742 28.7323 28.9712 29.3210 29.8764 30.2678 30.3629 30.5043 30.9379 31.4184 31.6736 31.8707 31.9966 32.1862 32.3762 32.7397 33.0130 33.0768 33.2545 33.5361 33.6928 34.0652 34.3538 35.1218 35.3467 35.5526 36.0295 36.6747 37.0594 37.2738 37.5617 38.2590 39.0563 39.8631 40.1860 40.8431 41.2390 41.6628 42.6441 45.2167 46.6178 46.6809 46.9003 46.9596 47.5833 47.6935 47.8073 47.8730 47.9637 47.9896 48.0991 48.1088 48.1454 48.2790 48.3507 48.4148 48.4694 48.5824 48.7517 48.8186 49.0046 49.1134 49.1702 49.2190 49.4547 49.5409 49.6550 50.0415 50.3616 50.9907 51.4495 52.3721 52.5442 52.8729 53.1670 53.5697 54.0633 54.2881 54.4016 55.8637 56.8003 63.1391 65.3986 66.0561 66.4004 67.1699 67.3216 67.6968 68.0616 69.0296 69.4227 69.5296 71.6007 72.7003 73.0196 73.5309 73.6871 74.0494 74.4830 75.0191 75.1729 75.4683 78.7536 79.0724 84.9129 87.5485 89.1038 89.1591 270.8211 687.9699 688.8595 689.9188 692.6183 693.9409 695.0541 695.7447 696.1763 698.4999 890.4703 891.0059 898.8897 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.699776 -0.418890 -0.416717 -0.410317 -0.757864 0.478771 0.467360 0.453670 -0.930013 0.503929 -0.904609 0.466495 0.480020 0.458303 -0.931891 0.461645 -0.910145 0.469843 0.464793 -0.890476 0.466623 0.466061 -0.904941 0.473796 0.475565 -0.913558 0.501694 0.503417 -0.864111 0.478769 0.483002 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3002 9.4189 9.4167 9.4103 8.7579 0.5212 0.5326 0.5463 8.9300 0.4961 8.9046 0.5335 0.5200 0.5417 8.9319 0.5384 8.9101 0.5302 0.5352 8.8905 0.5334 0.5339 8.9049 0.5262 0.5244 8.9136 0.4983 0.4966 8.8641 0.5212 0.5170 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6998 -0.4189 -0.4167 -0.4103 -0.7579 0.4788 0.4674 0.4537 -0.9300 0.5039 -0.9046 0.4665 0.4800 0.4583 -0.9319 0.4616 -0.9101 0.4698 0.4648 -0.8905 0.4666 0.4661 -0.9049 0.4738 0.4756 -0.9136 0.5017 0.5034 -0.8641 0.4788 0.4830 3.6602 0.9802 0.9871 0.9907 1.8986 0.7503 0.8012 0.8189 1.6427 0.7732 1.6477 0.8021 0.7908 0.7861 1.6224 0.8030 1.6560 0.8085 0.7791 1.6540 0.7671 0.7919 1.6633 0.7605 0.8000 1.6630 0.7768 0.7735 1.7321 0.7710 0.7528 3.6602 0.9802 0.9871 0.9907 1.8986 0.7503 0.8012 0.8189 1.6427 0.7732 1.6477 0.8021 0.7908 0.7861 1.6224 0.8030 1.6560 0.8085 0.7791 1.6540 0.7671 0.7919 1.6633 0.7605 0.8000 1.6630 0.7768 0.7735 1.7321 0.7710 0.7528 -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 0.8961 0.8855 0.9027 0.8824 0.7422 0.1295 0.6857 0.1154 0.6843 0.1364 0.2437 0.6571 0.5285 0.6833 0.7574 0.1722 0.1201 0.7017 0.1820 0.6270 0.7523 0.2331 0.7694 0.7211 0.7604 0.6266 0.2417 0.5417 0.5303 0.7157 0.7511 0 1 0 2 0 3 0 4 4 5 4 12 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013030833 -1010.514114976148 -6.87627 4.75141 -2.12486 12.23402 -12.57641 -0.34240 -10.89568 10.78965 -0.10604 2.15488 5.47727 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6832,-1.1179,1.2332;-.2812,-1.6021,2.1442;1.8353,-1.9275,1.3689;.188,-1.2597,-.0746;.9817,.2827,1.4576;1.3036,.4505,2.3492;-1.793,1.54,1.1541;3.4677,.4146,-.469;-1.0219,2.0853,.907;-.9861,2.1668,-.5736;-2.9829,-1.1255,-.9277;-3.0682,-.7377,-.0361;-.2612,1.5072,1.1358;-2.059,-1.3949,-.9679;2.9101,1.2181,-.4499;2.297,1.0379,.2836;1.0517,.8071,-2.3213;1.783,.9865,-1.6753;.7731,-.0916,-2.1108;4.2493,-1.2234,-.2408;4.1249,-1.7031,-1.0688;3.5565,-1.5674,.3373;-3.0091,1.0494,-2.4722;-2.8352,.767,-3.378;-3.0406,.2133,-1.9383;-.9449,2.2074,-1.6093;-.1326,1.6502,-1.9087;-1.7966,1.7474,-1.9773;-2.8634,.0806,1.5794;-2.1966,-.4896,1.9826;-3.5724,.1354,2.2294; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1073.4521042864 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.062e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6832,-1.1179,1.2332;-.2812,-1.6021,2.1442;1.8353,-1.9275,1.3689;.188,-1.2597,-.0746;.9817,.2827,1.4576;1.3036,.4505,2.3492;-1.793,1.54,1.1541;3.4677,.4146,-.469;-1.0219,2.0853,.907;-.9861,2.1668,-.5736;-2.9829,-1.1255,-.9277;-3.0682,-.7377,-.0361;-.2612,1.5072,1.1358;-2.059,-1.3949,-.9679;2.9101,1.2181,-.4499;2.297,1.0379,.2836;1.0517,.8071,-2.3213;1.783,.9865,-1.6753;.7731,-.0916,-2.1108;4.2493,-1.2234,-.2408;4.1249,-1.7031,-1.0688;3.5565,-1.5674,.3373;-3.0091,1.0494,-2.4722;-2.8352,.767,-3.378;-3.0406,.2133,-1.9383;-.9449,2.2074,-1.6093;-.1326,1.6502,-1.9087;-1.7966,1.7474,-1.9773;-2.8634,.0806,1.5794;-2.1966,-.4896,1.9826;-3.5724,.1354,2.2294; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2180 GEPOL Volume 1378.9332 GEPOL Surface-area 1001.5245 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60688932 1073.45210429 -2084.05899361 -3538.79863182 1454.73963822 -0.08399080 -2014.89413145 1004.28724212 2.00629267 61.000078082396 61.000078082396 122.000156164792 -64.256630100177 -5.529580628997 -69.786210729174 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5015 -681.4794 -681.4209 -531.2819 -530.8250 -530.5001 -530.4241 -530.3884 -530.3607 -530.3020 -530.1474 -530.0017 -191.8464 -35.3925 -34.1252 -34.0471 -31.7733 -30.8127 -30.5836 -30.4870 -30.3358 -30.2230 -30.0302 -29.8537 -29.6697 -17.1846 -17.0376 -17.0031 -16.4965 -16.2402 -16.1777 -16.1287 -16.0322 -15.9748 -15.7733 -15.5907 -15.0232 -14.8854 -13.5462 -13.4108 -13.0991 -12.8201 -12.7362 -12.6143 -12.5660 -12.4908 -12.4429 -12.3180 -12.0158 -11.7914 -11.7428 -11.3613 -10.9494 -10.5801 -10.4683 -10.3351 -10.2797 -10.1759 -10.1543 -9.9488 -9.8960 2.6481 3.5361 3.9999 4.5143 4.7918 5.2000 5.9932 6.1550 6.4018 6.5360 7.4203 7.7143 8.1619 8.3197 8.5414 8.8167 9.1526 9.3663 9.6891 10.3462 10.4250 10.9682 12.7117 13.3396 14.0408 15.0980 20.6701 21.1571 22.3798 22.9086 22.9671 23.7925 23.8444 24.0173 24.2309 24.5523 24.8768 25.3778 25.6576 26.2274 26.3147 26.3494 26.4703 26.8411 27.0222 27.5537 27.8046 27.9388 27.9691 28.2810 28.7348 28.9838 29.3348 29.8730 30.2529 30.3698 30.4874 30.9460 31.4262 31.6583 31.9068 31.9999 32.1984 32.3600 32.7624 32.9917 33.1100 33.2685 33.5452 33.7196 34.0558 34.3454 35.1482 35.3637 35.6019 36.0354 36.6910 37.0526 37.2704 37.5825 38.2627 39.0631 39.8445 40.2118 40.8394 41.1905 41.6486 42.6074 45.2072 46.5514 46.7027 46.9078 46.9713 47.5837 47.6813 47.8022 47.8657 47.9557 47.9966 48.0935 48.1103 48.1444 48.2854 48.3492 48.4129 48.4721 48.5862 48.7382 48.8067 48.9936 49.1166 49.1599 49.2176 49.4587 49.5417 49.6317 50.0375 50.3039 50.9962 51.4407 52.3964 52.5475 52.8656 53.1864 53.5710 54.0562 54.3085 54.4167 55.8856 56.7631 63.1108 65.3723 66.0330 66.3551 67.1626 67.3996 67.7054 68.1133 69.0482 69.4508 69.5745 71.5804 72.6756 72.9985 73.5351 73.6995 74.0828 74.4590 75.1020 75.2059 75.5865 78.8078 79.0897 84.8670 87.5164 89.0279 89.1891 270.7838 687.9381 688.8572 689.9488 692.6253 693.9372 695.1069 695.7858 696.2400 698.5057 890.4166 891.0162 898.8699 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.700839 -0.418312 -0.416589 -0.411702 -0.758082 0.479216 0.467467 0.453024 -0.929949 0.504024 -0.904874 0.466671 0.480788 0.458340 -0.932296 0.462663 -0.910635 0.470146 0.464923 -0.890375 0.466347 0.465801 -0.905808 0.473459 0.475571 -0.914279 0.501680 0.503371 -0.863150 0.478606 0.483117 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2992 9.4183 9.4166 9.4117 8.7581 0.5208 0.5325 0.5470 8.9299 0.4960 8.9049 0.5333 0.5192 0.5417 8.9323 0.5373 8.9106 0.5299 0.5351 8.8904 0.5337 0.5342 8.9058 0.5265 0.5244 8.9143 0.4983 0.4966 8.8632 0.5214 0.5169 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7008 -0.4183 -0.4166 -0.4117 -0.7581 0.4792 0.4675 0.4530 -0.9299 0.5040 -0.9049 0.4667 0.4808 0.4583 -0.9323 0.4627 -0.9106 0.4701 0.4649 -0.8904 0.4663 0.4658 -0.9058 0.4735 0.4756 -0.9143 0.5017 0.5034 -0.8632 0.4786 0.4831 3.6589 0.9808 0.9875 0.9890 1.8990 0.7500 0.8010 0.8194 1.6430 0.7727 1.6478 0.8021 0.7899 0.7860 1.6224 0.8024 1.6554 0.8084 0.7790 1.6539 0.7674 0.7923 1.6616 0.7609 0.7999 1.6625 0.7766 0.7736 1.7333 0.7706 0.7526 3.6589 0.9808 0.9875 0.9890 1.8990 0.7500 0.8010 0.8194 1.6430 0.7727 1.6478 0.8021 0.7899 0.7860 1.6224 0.8024 1.6554 0.8084 0.7790 1.6539 0.7674 0.7923 1.6616 0.7609 0.7999 1.6625 0.7766 0.7736 1.7333 0.7706 0.7526 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 0.8984 0.8858 0.9003 0.8799 0.7419 0.1300 0.1005 0.6861 0.1147 0.6855 0.1357 0.2441 0.6558 0.5275 0.6824 0.7573 0.1730 0.1210 0.6987 0.1832 0.6257 0.7521 0.2338 0.7696 0.7214 0.7607 0.6256 0.2406 0.5407 0.5315 0.7173 0.7509 0 1 0 2 0 3 0 4 4 5 4 12 4 15 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013049825 -1010.514220881995 -6.89939 4.73728 -2.16212 12.18764 -12.52890 -0.34127 -10.79564 10.72729 -0.06835 2.18995 5.56642 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6824,-1.1155,1.2275;-.2798,-1.6012,2.1389;1.8329,-1.9285,1.3555;.1834,-1.2506,-.0803;.9857,.2834,1.4566;1.3067,.4479,2.3494;-1.787,1.5368,1.1526;3.4656,.4192,-.4617;-1.0161,2.0811,.9029;-.9863,2.1619,-.5744;-2.983,-1.1262,-.9207;-3.0652,-.7352,-.0298;-.2551,1.5031,1.132;-2.0595,-1.3973,-.9614;2.9022,1.2182,-.442;2.2879,1.0301,.2893;1.0575,.8129,-2.3254;1.7861,.9867,-1.6737;.777,-.0875,-2.1243;4.2495,-1.2236,-.2415;4.1098,-1.6907,-1.0737;3.5587,-1.5676,.3391;-3.0054,1.0444,-2.4677;-2.8391,.7589,-3.3737;-3.0366,.2097,-1.9309;-.9403,2.2065,-1.6108;-.1224,1.6544,-1.9071;-1.7863,1.7407,-1.9834;-2.8671,.0821,1.5822;-2.2104,-.4913,1.9978;-3.5856,.144,2.2215; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1074.1299056622 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.061e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6824,-1.1155,1.2275;-.2798,-1.6012,2.1389;1.8329,-1.9285,1.3555;.1834,-1.2506,-.0803;.9857,.2834,1.4566;1.3067,.4479,2.3494;-1.787,1.5368,1.1526;3.4656,.4192,-.4617;-1.0161,2.0811,.9029;-.9863,2.1619,-.5744;-2.983,-1.1262,-.9207;-3.0652,-.7352,-.0298;-.2551,1.5031,1.132;-2.0595,-1.3973,-.9614;2.9022,1.2182,-.442;2.2879,1.0301,.2893;1.0575,.8129,-2.3254;1.7861,.9867,-1.6737;.777,-.0875,-2.1243;4.2495,-1.2236,-.2415;4.1098,-1.6907,-1.0737;3.5587,-1.5676,.3391;-3.0054,1.0444,-2.4677;-2.8391,.7589,-3.3737;-3.0366,.2097,-1.9309;-.9403,2.2065,-1.6108;-.1224,1.6544,-1.9071;-1.7863,1.7407,-1.9834;-2.8671,.0821,1.5822;-2.2104,-.4913,1.9978;-3.5856,.144,2.2215; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2179 GEPOL Volume 1378.9628 GEPOL Surface-area 1001.2653 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1010.60706822 1074.12990566 -2084.73697388 -3540.16055864 1455.42358477 -0.08402625 -2014.89395025 1004.28688204 2.00629321 61.000093856767 61.000093856767 122.000187713534 -64.256638711169 -5.529811852426 -69.786450563595 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 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-16.1290 -16.0337 -15.9719 -15.7727 -15.5902 -15.0244 -14.8863 -13.5509 -13.4145 -13.1059 -12.8201 -12.7347 -12.6162 -12.5591 -12.4882 -12.4394 -12.3257 -12.0139 -11.7907 -11.7419 -11.3610 -10.9546 -10.5830 -10.4645 -10.3335 -10.2810 -10.1701 -10.1515 -9.9517 -9.8989 2.6524 3.5365 4.0023 4.5183 4.8010 5.1974 5.9926 6.1431 6.4115 6.5480 7.4301 7.7151 8.1640 8.3295 8.5496 8.8386 9.1713 9.3691 9.6591 10.3577 10.4345 10.9560 12.7056 13.3344 14.0187 15.0840 20.6646 21.1411 22.3802 22.9267 22.9567 23.7938 23.8452 24.0198 24.2200 24.5555 24.8765 25.3635 25.6554 26.2278 26.3138 26.3476 26.4848 26.8494 27.0255 27.5646 27.8026 27.9474 27.9717 28.2932 28.7316 28.9868 29.3370 29.8638 30.2392 30.3760 30.4808 30.9494 31.4350 31.6522 31.9155 32.0124 32.2145 32.3584 32.7687 32.9785 33.1140 33.2759 33.5624 33.7342 34.0514 34.3485 35.1814 35.3909 35.6332 36.0356 36.6947 37.0566 37.2783 37.5823 38.2393 39.0735 39.8085 40.2453 40.8568 41.1624 41.6486 42.5941 45.2087 46.5464 46.7076 46.9201 46.9765 47.5905 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0.473201 0.475472 -0.914756 0.501563 0.503029 -0.862383 0.478555 0.483304 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2990 9.4177 9.4163 9.4122 8.7585 0.5203 0.5324 0.5474 8.9300 0.4960 8.9053 0.5331 0.5186 0.5417 8.9330 0.5365 8.9108 0.5296 0.5349 8.8902 0.5340 0.5344 8.9062 0.5268 0.5245 8.9148 0.4984 0.4970 8.8624 0.5214 0.5167 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7010 -0.4177 -0.4163 -0.4122 -0.7585 0.4797 0.4676 0.4526 -0.9300 0.5040 -0.9053 0.4669 0.4814 0.4583 -0.9330 0.4635 -0.9108 0.4704 0.4651 -0.8902 0.4660 0.4656 -0.9062 0.4732 0.4755 -0.9148 0.5016 0.5030 -0.8624 0.4786 0.4833 3.6587 0.9814 0.9879 0.9884 1.8991 0.7496 0.8008 0.8197 1.6432 0.7724 1.6475 0.8020 0.7892 0.7862 1.6220 0.8021 1.6554 0.8082 0.7787 1.6539 0.7676 0.7926 1.6609 0.7611 0.8000 1.6616 0.7765 0.7740 1.7344 0.7702 0.7524 3.6587 0.9814 0.9879 0.9884 1.8991 0.7496 0.8008 0.8197 1.6432 0.7724 1.6475 0.8020 0.7892 0.7862 1.6220 0.8021 1.6554 0.8082 0.7787 1.6539 0.7676 0.7926 1.6609 0.7611 0.8000 1.6616 0.7765 0.7740 1.7344 0.7702 0.7524 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 0.9006 0.8860 0.8996 0.8774 0.7415 0.1304 0.1028 0.6863 0.1142 0.6864 0.1352 0.2448 0.6547 0.5265 0.6815 0.7570 0.1738 0.1218 0.6960 0.1841 0.6245 0.7523 0.2347 0.7699 0.7216 0.7609 0.6250 0.2402 0.5399 0.5322 0.7186 0.7507 0 1 0 2 0 3 0 4 4 5 4 12 4 15 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013066081 -1010.514285714962 -6.90342 4.72216 -2.18126 12.16110 -12.51067 -0.34956 -10.73060 10.68851 -0.04209 2.20950 5.61609 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6785,-1.1147,1.2191;-.279,-1.6005,2.1337;1.8277,-1.9314,1.3315;.169,-1.2413,-.0857;.9906,.2818,1.4538;1.3114,.4419,2.3481;-1.778,1.5314,1.146;3.4603,.4268,-.4506;-1.0053,2.0722,.8949;-.9761,2.1555,-.5764;-2.9807,-1.1269,-.9066;-3.0611,-.732,-.0162;-.2452,1.4939,1.1268;-2.0581,-1.4017,-.9469;2.8895,1.22,-.4255;2.2694,1.0155,.2983;1.0714,.8259,-2.3328;1.7923,.9935,-1.6683;.7907,-.0785,-2.1498;4.2497,-1.2224,-.2449;4.0862,-1.6678,-1.0831;3.5606,-1.5652,.3382;-2.9989,1.0346,-2.4608;-2.8392,.7423,-3.365;-3.032,.2038,-1.9172;-.9316,2.2039,-1.6144;-.1109,1.6556,-1.9136;-1.7751,1.7343,-1.9851;-2.8732,.0871,1.5865;-2.2339,-.4915,2.0225;-3.6085,.1607,2.2061; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.2513798087 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6785,-1.1147,1.2191;-.279,-1.6005,2.1337;1.8277,-1.9314,1.3315;.169,-1.2413,-.0857;.9906,.2818,1.4538;1.3114,.4419,2.3481;-1.778,1.5314,1.146;3.4603,.4268,-.4506;-1.0053,2.0722,.8949;-.9761,2.1555,-.5764;-2.9807,-1.1269,-.9066;-3.0611,-.732,-.0162;-.2452,1.4939,1.1268;-2.0581,-1.4017,-.9469;2.8895,1.22,-.4255;2.2694,1.0155,.2983;1.0714,.8259,-2.3328;1.7923,.9935,-1.6683;.7907,-.0785,-2.1498;4.2497,-1.2224,-.2449;4.0862,-1.6678,-1.0831;3.5606,-1.5652,.3382;-2.9989,1.0346,-2.4608;-2.8392,.7423,-3.365;-3.032,.2038,-1.9172;-.9316,2.2039,-1.6144;-.1109,1.6556,-1.9136;-1.7751,1.7343,-1.9851;-2.8732,.0871,1.5865;-2.2339,-.4915,2.0225;-3.6085,.1607,2.2061; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2176 GEPOL Volume 1378.6989 GEPOL Surface-area 1000.8285 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60732243 1075.25137981 -2085.85870224 -3542.40710866 1456.54840643 -0.08413089 -2014.89611733 1004.28879490 2.00629154 61.000123851206 61.000123851206 122.000247702413 -64.257059494539 -5.530262461423 -69.787321955962 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4976 -681.4847 -681.4245 -531.2484 -530.8458 -530.4690 -530.4394 -530.3679 -530.3633 -530.2957 -530.1870 -529.9912 -191.8564 -35.3986 -34.1219 -34.0594 -31.7460 -30.8159 -30.5728 -30.4828 -30.3414 -30.2326 -30.0117 -29.8658 -29.6607 -17.1983 -17.0153 -16.9792 -16.4892 -16.2280 -16.1957 -16.1273 -16.0391 -15.9693 -15.7746 -15.5917 -15.0312 -14.8902 -13.5577 -13.4188 -13.1146 -12.8216 -12.7313 -12.6216 -12.5494 -12.4807 -12.4343 -12.3407 -12.0073 -11.7897 -11.7425 -11.3620 -10.9593 -10.5870 -10.4571 -10.3292 -10.2800 -10.1656 -10.1415 -9.9542 -9.9025 2.6601 3.5340 4.0082 4.5262 4.8188 5.1915 5.9908 6.1219 6.4286 6.5679 7.4479 7.7132 8.1594 8.3521 8.5697 8.8728 9.2093 9.3734 9.6272 10.3787 10.4492 10.9471 12.7006 13.3199 13.9954 15.0724 20.6595 21.1148 22.3818 22.9446 22.9501 23.7983 23.8510 24.0217 24.2024 24.5571 24.8756 25.3361 25.6444 26.2270 26.3095 26.3428 26.4924 26.8540 27.0303 27.5669 27.7966 27.9554 27.9706 28.3086 28.7212 28.9915 29.3380 29.8531 30.2160 30.3948 30.4825 30.9571 31.4526 31.6523 31.9147 32.0486 32.2337 32.3659 32.7738 32.9655 33.1193 33.2754 33.5871 33.7598 34.0417 34.3702 35.2314 35.4597 35.6800 36.0433 36.7104 37.0644 37.3031 37.5645 38.2080 39.0936 39.6873 40.3048 40.8936 41.1101 41.6510 42.5787 45.2187 46.5635 46.7061 46.9341 46.9872 47.6088 47.6758 47.8121 47.8780 47.9676 48.0103 48.0824 48.1010 48.1386 48.3009 48.3387 48.4022 48.4848 48.5977 48.7415 48.8159 48.9845 49.1308 49.1647 49.2152 49.4600 49.5549 49.6255 50.0339 50.2391 50.9543 51.4005 52.4284 52.5894 52.8592 53.1693 53.6107 54.0288 54.3200 54.4207 55.9872 56.7129 63.0727 65.2644 66.0485 66.3668 67.1930 67.5054 67.6923 68.1697 69.1479 69.5393 69.7491 71.5871 72.6683 73.0103 73.6008 73.7136 74.1468 74.5636 75.1710 75.3031 75.6829 78.8975 79.1672 84.8276 87.5181 89.0309 89.1705 270.7778 687.8788 688.9045 690.0089 692.6299 693.9158 695.2459 695.9003 696.3473 698.5822 890.4280 891.0218 898.8900 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.700958 -0.416642 -0.415962 -0.412275 -0.759255 0.480558 0.467961 0.452004 -0.930281 0.504038 -0.906397 0.467123 0.482600 0.458259 -0.934332 0.464956 -0.910784 0.470679 0.465266 -0.890137 0.465598 0.465233 -0.906899 0.472762 0.475315 -0.915533 0.501447 0.502590 -0.861110 0.478635 0.483627 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2990 9.4166 9.4160 9.4123 8.7593 0.5194 0.5320 0.5480 8.9303 0.4960 8.9064 0.5329 0.5174 0.5417 8.9343 0.5350 8.9108 0.5293 0.5347 8.8901 0.5344 0.5348 8.9069 0.5272 0.5247 8.9155 0.4986 0.4974 8.8611 0.5214 0.5164 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7010 -0.4166 -0.4160 -0.4123 -0.7593 0.4806 0.4680 0.4520 -0.9303 0.5040 -0.9064 0.4671 0.4826 0.4583 -0.9343 0.4650 -0.9108 0.4707 0.4653 -0.8901 0.4656 0.4652 -0.9069 0.4728 0.4753 -0.9155 0.5014 0.5026 -0.8611 0.4786 0.4836 3.6589 0.9825 0.9884 0.9881 1.8991 0.7490 0.8004 0.8202 1.6429 0.7719 1.6466 0.8019 0.7881 0.7868 1.6211 0.8014 1.6553 0.8079 0.7779 1.6537 0.7679 0.7931 1.6595 0.7615 0.8002 1.6605 0.7764 0.7745 1.7362 0.7694 0.7520 3.6589 0.9825 0.9884 0.9881 1.8991 0.7490 0.8004 0.8202 1.6429 0.7719 1.6466 0.8019 0.7881 0.7868 1.6211 0.8014 1.6553 0.8079 0.7779 1.6537 0.7679 0.7931 1.6595 0.7615 0.8002 1.6605 0.7764 0.7745 1.7362 0.7694 0.7520 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 0.9044 0.8864 0.8995 0.8727 0.7408 0.1313 0.1069 0.6866 0.1134 0.6876 0.1345 0.2458 0.6526 0.5250 0.6798 0.7562 0.1747 0.1232 0.6912 0.1858 0.6223 0.7531 0.2358 0.7702 0.7219 0.7613 0.6242 0.2393 0.5386 0.5337 0.7206 0.7503 0 1 0 2 0 3 0 4 4 5 4 12 4 15 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013093733 -1010.514347352029 -6.89081 4.67254 -2.21828 12.14278 -12.50221 -0.35943 -10.64086 10.63503 -0.00584 2.24722 5.71197 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6749,-1.1188,1.2195;-.2807,-1.6029,2.1366;1.8255,-1.9335,1.3291;.1618,-1.248,-.0825;.9883,.2781,1.4519;1.3102,.4393,2.3459;-1.7783,1.5315,1.1434;3.4593,.4295,-.4482;-1.0036,2.0705,.8937;-.9723,2.155,-.577;-2.9792,-1.1278,-.9016;-3.0634,-.7303,-.0126;-.2448,1.4909,1.1257;-2.0561,-1.401,-.9403;2.8868,1.2216,-.4224;2.2659,1.0151,.3;1.0754,.8297,-2.3354;1.7958,.9989,-1.67;.7983,-.0759,-2.1543;4.2479,-1.2192,-.2488;4.0886,-1.6652,-1.085;3.5582,-1.5631,.333;-2.9985,1.0321,-2.4591;-2.8356,.7401,-3.3624;-3.0291,.2013,-1.9157;-.9302,2.2026,-1.615;-.1096,1.655,-1.9158;-1.7744,1.7327,-1.9833;-2.8761,.091,1.5868;-2.235,-.4854,2.0204;-3.6099,.1627,2.2064; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.3089984656 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.036 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6749,-1.1188,1.2195;-.2807,-1.6029,2.1366;1.8255,-1.9335,1.3291;.1618,-1.248,-.0825;.9883,.2781,1.4519;1.3102,.4393,2.3459;-1.7783,1.5315,1.1434;3.4593,.4295,-.4482;-1.0036,2.0705,.8937;-.9723,2.155,-.577;-2.9792,-1.1278,-.9016;-3.0634,-.7303,-.0126;-.2448,1.4909,1.1257;-2.0561,-1.401,-.9403;2.8868,1.2216,-.4224;2.2659,1.0151,.3;1.0754,.8297,-2.3354;1.7958,.9989,-1.67;.7983,-.0759,-2.1543;4.2479,-1.2192,-.2488;4.0886,-1.6652,-1.085;3.5582,-1.5631,.333;-2.9985,1.0321,-2.4591;-2.8356,.7401,-3.3624;-3.0291,.2013,-1.9157;-.9302,2.2026,-1.615;-.1096,1.655,-1.9158;-1.7744,1.7327,-1.9833;-2.8761,.091,1.5868;-2.235,-.4854,2.0204;-3.6099,.1627,2.2064; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2180 GEPOL Volume 1378.3551 GEPOL Surface-area 1000.6809 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60731183 1075.30899847 -2085.91631030 -3542.50874945 1456.59243915 -0.08414380 -2014.90995532 1004.30264348 2.00627766 61.000128516989 61.000128516989 122.000257033979 -64.258922538740 -5.530449051528 -69.789371590268 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4992 -681.4831 -681.4203 -531.2419 -530.8439 -530.4692 -530.4316 -530.3707 -530.3640 -530.2891 -530.1923 -529.9873 -191.8528 -35.4027 -34.1248 -34.0606 -31.7460 -30.8307 -30.5747 -30.4857 -30.3506 -30.2374 -30.0107 -29.8651 -29.6589 -17.1993 -17.0161 -16.9798 -16.5100 -16.2304 -16.2013 -16.1298 -16.0471 -15.9738 -15.7792 -15.5955 -15.0348 -14.8930 -13.5569 -13.4174 -13.1148 -12.8234 -12.7322 -12.6228 -12.5518 -12.4802 -12.4338 -12.3405 -12.0073 -11.7901 -11.7432 -11.3621 -10.9567 -10.5908 -10.4573 -10.3271 -10.2803 -10.1709 -10.1394 -9.9527 -9.8990 2.6632 3.5377 4.0128 4.5327 4.8232 5.1923 5.9942 6.1280 6.4374 6.5696 7.4505 7.7128 8.1530 8.3597 8.5800 8.8752 9.2192 9.3813 9.6439 10.3829 10.4509 10.9533 12.7051 13.3191 14.0119 15.0853 20.6604 21.1160 22.3832 22.9436 22.9546 23.8027 23.8545 24.0245 24.2050 24.5580 24.8818 25.3380 25.6444 26.2297 26.3080 26.3446 26.4946 26.8520 27.0384 27.5658 27.7966 27.9581 27.9662 28.3102 28.7269 28.9947 29.3354 29.8512 30.2247 30.3978 30.4946 30.9523 31.4533 31.6597 31.9183 32.0487 32.2322 32.3734 32.7712 32.9752 33.1104 33.2765 33.5890 33.7588 34.0454 34.3807 35.2384 35.4697 35.6780 36.0469 36.7117 37.0650 37.3120 37.5546 38.2003 39.1085 39.6388 40.3217 40.9090 41.1293 41.6537 42.5812 45.2257 46.5849 46.7038 46.9344 46.9897 47.6139 47.6733 47.8171 47.8807 47.9741 48.0109 48.0817 48.0959 48.1310 48.3008 48.3396 48.4001 48.4806 48.5981 48.7458 48.8159 48.9862 49.1350 49.1699 49.2155 49.4652 49.5570 49.6274 50.0408 50.2516 50.9537 51.3981 52.4259 52.5976 52.8523 53.1610 53.6093 54.0256 54.3212 54.4105 55.9896 56.7196 63.0663 65.2898 66.0726 66.3915 67.2105 67.5108 67.6968 68.1712 69.1574 69.5498 69.7649 71.5964 72.7101 73.0522 73.6083 73.7249 74.1661 74.5901 75.1782 75.3250 75.6844 78.9031 79.1812 84.8396 87.5430 89.0606 89.1638 270.7958 687.8881 688.9162 690.0119 692.6292 693.9253 695.2505 695.9039 696.3487 698.5880 890.4553 891.0240 898.9106 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.700544 -0.416516 -0.415874 -0.411515 -0.759607 0.480626 0.468081 0.452137 -0.930535 0.504073 -0.906790 0.467167 0.482727 0.458191 -0.934558 0.464974 -0.910562 0.470707 0.465196 -0.890172 0.465567 0.465321 -0.906870 0.472714 0.475226 -0.915482 0.501471 0.502511 -0.861162 0.478664 0.483746 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2995 9.4165 9.4159 9.4115 8.7596 0.5194 0.5319 0.5479 8.9305 0.4959 8.9068 0.5328 0.5173 0.5418 8.9346 0.5350 8.9106 0.5293 0.5348 8.8902 0.5344 0.5347 8.9069 0.5273 0.5248 8.9155 0.4985 0.4975 8.8612 0.5213 0.5163 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7005 -0.4165 -0.4159 -0.4115 -0.7596 0.4806 0.4681 0.4521 -0.9305 0.5041 -0.9068 0.4672 0.4827 0.4582 -0.9346 0.4650 -0.9106 0.4707 0.4652 -0.8902 0.4656 0.4653 -0.9069 0.4727 0.4752 -0.9155 0.5015 0.5025 -0.8612 0.4787 0.4837 3.6594 0.9826 0.9884 0.9890 1.8988 0.7489 0.8002 0.8200 1.6426 0.7718 1.6460 0.8018 0.7881 0.7871 1.6209 0.8015 1.6555 0.8078 0.7777 1.6537 0.7678 0.7930 1.6595 0.7615 0.8004 1.6605 0.7763 0.7747 1.7362 0.7693 0.7520 3.6594 0.9826 0.9884 0.9890 1.8988 0.7489 0.8002 0.8200 1.6426 0.7718 1.6460 0.8018 0.7881 0.7871 1.6209 0.8015 1.6555 0.8078 0.7777 1.6537 0.7678 0.7930 1.6595 0.7615 0.8004 1.6605 0.7763 0.7747 1.7362 0.7693 0.7520 -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 0.9048 0.8866 0.9006 0.8719 0.7408 0.1316 0.1072 0.6865 0.1132 0.6875 0.1344 0.2459 0.6522 0.5249 0.6796 0.7558 0.1747 0.1234 0.6908 0.1860 0.6221 0.7536 0.2359 0.7702 0.7220 0.7613 0.6244 0.2391 0.5385 0.5340 0.7207 0.7502 0 1 0 2 0 3 0 4 4 5 4 12 4 15 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013095195 -1010.514357044531 -6.84923 4.65093 -2.19830 12.18085 -12.53141 -0.35056 -10.65205 10.64156 -0.01048 2.22610 5.65830 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6653,-1.1272,1.2157;-.285,-1.609,2.1383;1.8165,-1.9421,1.314;.1426,-1.2534,-.0812;.9852,.2693,1.4487;1.3084,.4293,2.3426;-1.7745,1.531,1.1372;3.4571,.4382,-.4367;-.9957,2.0645,.8881;-.9612,2.1511,-.5796;-2.9755,-1.1306,-.8845;-3.0639,-.7268,.0017;-.2397,1.4818,1.1215;-2.0524,-1.4037,-.9205;2.8775,1.225,-.4095;2.2521,1.0085,.3069;1.0914,.8433,-2.3426;1.8058,1.0106,-1.6689;.821,-.067,-2.1766;4.2488,-1.2151,-.2564;4.0723,-1.6399,-1.101;3.5573,-1.5577,.3237;-2.9937,1.0213,-2.4535;-2.8296,.7248,-3.3549;-3.0216,.1934,-1.9062;-.9232,2.1987,-1.6183;-.101,1.6549,-1.9227;-1.7673,1.7266,-1.9816;-2.8825,.1021,1.5895;-2.2494,-.4742,2.0324;-3.6248,.1789,2.1969; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.7075391767 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.056e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6653,-1.1272,1.2157;-.285,-1.609,2.1383;1.8165,-1.9421,1.314;.1426,-1.2534,-.0812;.9852,.2693,1.4487;1.3084,.4293,2.3426;-1.7745,1.531,1.1372;3.4571,.4382,-.4367;-.9957,2.0645,.8881;-.9612,2.1511,-.5796;-2.9755,-1.1306,-.8845;-3.0639,-.7268,.0017;-.2397,1.4818,1.1215;-2.0524,-1.4037,-.9205;2.8775,1.225,-.4095;2.2521,1.0085,.3069;1.0914,.8433,-2.3426;1.8058,1.0106,-1.6689;.821,-.067,-2.1766;4.2488,-1.2151,-.2564;4.0723,-1.6399,-1.101;3.5573,-1.5577,.3237;-2.9937,1.0213,-2.4535;-2.8296,.7248,-3.3549;-3.0216,.1934,-1.9062;-.9232,2.1987,-1.6183;-.101,1.6549,-1.9227;-1.7673,1.7266,-1.9816;-2.8825,.1021,1.5895;-2.2494,-.4742,2.0324;-3.6248,.1789,2.1969; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2175 GEPOL Volume 1378.1635 GEPOL Surface-area 1001.0204 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60731856 1075.70753918 -2086.31485773 -3543.29112059 1456.97626286 -0.08440327 -2014.91477185 1004.30745329 2.00627285 61.000146732342 61.000146732342 122.000293464685 -64.259820878111 -5.530713284890 -69.790534163001 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 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-2.19629 12.25848 -12.58417 -0.32569 -10.62879 10.61879 -0.01000 2.22033 5.64362 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6584,-1.1344,1.2136;-.2886,-1.6164,2.1391;1.809,-1.9509,1.3061;.1315,-1.256,-.0816;.9809,.262,1.4484;1.3051,.4205,2.3419;-1.7733,1.5347,1.1355;3.4565,.4449,-.4329;-.9912,2.0631,.8861;-.9562,2.1488,-.5811;-2.9729,-1.1335,-.8741;-3.0637,-.7252,.0098;-.2383,1.4762,1.1205;-2.0496,-1.4062,-.9066;2.8747,1.2298,-.4021;2.2453,1.0053,.3087;1.1026,.8526,-2.3457;1.8113,1.0172,-1.6651;.8379,-.0622,-2.193;4.2473,-1.2098,-.2623;4.0678,-1.6233,-1.1121;3.5564,-1.5573,.3156;-2.9904,1.0138,-2.4518;-2.8237,.7117,-3.3513;-3.0202,.189,-1.8998;-.9196,2.196,-1.6201;-.0961,1.6549,-1.9262;-1.7634,1.7227,-1.9811;-2.8848,.1113,1.5911;-2.2578,-.4658,2.0433;-3.6344,.1934,2.19; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.6740626722 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.059e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6584,-1.1344,1.2136;-.2886,-1.6164,2.1391;1.809,-1.9509,1.3061;.1315,-1.256,-.0816;.9809,.262,1.4484;1.3051,.4205,2.3419;-1.7733,1.5347,1.1355;3.4565,.4449,-.4329;-.9912,2.0631,.8861;-.9562,2.1488,-.5811;-2.9729,-1.1335,-.8741;-3.0637,-.7252,.0098;-.2383,1.4762,1.1205;-2.0496,-1.4062,-.9066;2.8747,1.2298,-.4021;2.2453,1.0053,.3087;1.1026,.8526,-2.3457;1.8113,1.0172,-1.6651;.8379,-.0622,-2.193;4.2473,-1.2098,-.2623;4.0678,-1.6233,-1.1121;3.5564,-1.5573,.3156;-2.9904,1.0138,-2.4518;-2.8237,.7117,-3.3513;-3.0202,.189,-1.8998;-.9196,2.196,-1.6201;-.0961,1.6549,-1.9262;-1.7634,1.7227,-1.9811;-2.8848,.1113,1.5911;-2.2578,-.4658,2.0433;-3.6344,.1934,2.19; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2176 GEPOL Volume 1378.3747 GEPOL Surface-area 1001.6880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60725340 1075.67406267 -2086.28131608 -3543.23819692 1456.95688084 -0.08458315 -2014.91069436 1004.30344095 2.00627680 61.000154216840 61.000154216840 122.000308433679 -64.259331274996 -5.530678973357 -69.790010248353 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 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0.472367 0.474754 -0.915791 0.501695 0.502238 -0.859897 0.479007 0.484293 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2996 9.4161 9.4159 9.4100 8.7611 0.5192 0.5316 0.5482 8.9314 0.4958 8.9089 0.5328 0.5166 0.5421 8.9353 0.5342 8.9105 0.5289 0.5346 8.8894 0.5343 0.5351 8.9071 0.5276 0.5252 8.9158 0.4983 0.4978 8.8599 0.5210 0.5157 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7004 -0.4161 -0.4159 -0.4100 -0.7611 0.4808 0.4684 0.4518 -0.9314 0.5042 -0.9089 0.4672 0.4834 0.4579 -0.9353 0.4658 -0.9105 0.4711 0.4654 -0.8894 0.4657 0.4649 -0.9071 0.4724 0.4748 -0.9158 0.5017 0.5022 -0.8599 0.4790 0.4843 3.6599 0.9828 0.9879 0.9910 1.8977 0.7488 0.7999 0.8203 1.6417 0.7715 1.6436 0.8020 0.7875 0.7886 1.6205 0.8013 1.6552 0.8073 0.7762 1.6544 0.7678 0.7931 1.6590 0.7618 0.8010 1.6600 0.7760 0.7753 1.7385 0.7681 0.7514 3.6599 0.9828 0.9879 0.9910 1.8977 0.7488 0.7999 0.8203 1.6417 0.7715 1.6436 0.8020 0.7875 0.7886 1.6205 0.8013 1.6552 0.8073 0.7762 1.6544 0.7678 0.7931 1.6590 0.7618 0.8010 1.6600 0.7760 0.7753 1.7385 0.7681 0.7514 -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 0.9080 0.8879 0.9026 0.8670 0.7406 0.1330 0.1096 0.6863 0.1129 0.6879 0.1342 0.2469 0.6502 0.5235 0.6781 0.7538 0.1749 0.1250 0.6879 0.1878 0.6197 0.7555 0.2363 0.7701 0.7236 0.7617 0.6248 0.2379 0.5377 0.5357 0.7225 0.7495 0 1 0 2 0 3 0 4 4 5 4 12 4 15 6 8 6 28 7 14 7 19 8 9 8 12 9 25 10 11 10 13 10 24 11 28 14 15 14 17 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013104950 -1010.514379323455 -6.71638 4.52282 -2.19356 12.31807 -12.63454 -0.31647 -10.61619 10.59991 -0.01628 2.21633 5.63346 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6584,-1.1344,1.2136;-.2886,-1.6164,2.1391;1.809,-1.9509,1.3061;.1315,-1.256,-.0816;.9809,.262,1.4484;1.3051,.4205,2.3419;-1.7733,1.5347,1.1355;3.4565,.4449,-.4329;-.9912,2.0631,.8861;-.9562,2.1488,-.5811;-2.9729,-1.1335,-.8741;-3.0637,-.7252,.0098;-.2383,1.4762,1.1205;-2.0496,-1.4062,-.9066;2.8747,1.2298,-.4021;2.2453,1.0053,.3087;1.1026,.8526,-2.3457;1.8113,1.0172,-1.6651;.8379,-.0622,-2.193;4.2473,-1.2098,-.2623;4.0678,-1.6233,-1.1121;3.5564,-1.5573,.3156;-2.9904,1.0138,-2.4518;-2.8237,.7117,-3.3513;-3.0202,.189,-1.8998;-.9196,2.196,-1.6201;-.0961,1.6549,-1.9262;-1.7634,1.7227,-1.9811;-2.8848,.1113,1.5911;-2.2578,-.4658,2.0433;-3.6344,.1934,2.19; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1075.6740626722 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.059e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6584,-1.1344,1.2136;-.2886,-1.6164,2.1391;1.809,-1.9509,1.3061;.1315,-1.256,-.0816;.9809,.262,1.4484;1.3051,.4205,2.3419;-1.7733,1.5347,1.1355;3.4565,.4449,-.4329;-.9912,2.0631,.8861;-.9562,2.1488,-.5811;-2.9729,-1.1335,-.8741;-3.0637,-.7252,.0098;-.2383,1.4762,1.1205;-2.0496,-1.4062,-.9066;2.8747,1.2298,-.4021;2.2453,1.0053,.3087;1.1026,.8526,-2.3457;1.8113,1.0172,-1.6651;.8379,-.0622,-2.193;4.2473,-1.2098,-.2623;4.0678,-1.6233,-1.1121;3.5564,-1.5573,.3156;-2.9904,1.0138,-2.4518;-2.8237,.7117,-3.3513;-3.0202,.189,-1.8998;-.9196,2.196,-1.6201;-.0961,1.6549,-1.9262;-1.7634,1.7227,-1.9811;-2.8848,.1113,1.5911;-2.2578,-.4658,2.0433;-3.6344,.1934,2.19; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2176 GEPOL Volume 1378.3747 GEPOL Surface-area 1001.6880 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60721621 1075.67406267 -2086.28127889 -3543.23617021 1456.95489133 -0.08458153 -2014.90827288 1004.30105667 2.00627915 61.000154217010 61.000154217010 122.000308434020 -64.259263112569 -5.530676535360 -69.789939647929 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 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47.6806 47.8318 47.8918 47.9962 48.0212 48.0804 48.1001 48.1253 48.3132 48.3418 48.3999 48.4875 48.6103 48.7582 48.8243 48.9875 49.1544 49.1771 49.2144 49.4847 49.5565 49.6216 50.0499 50.2349 50.9482 51.3789 52.4153 52.6341 52.8267 53.1489 53.6069 54.0145 54.3260 54.3827 56.0200 56.7089 62.9920 65.2245 66.1252 66.3189 67.2069 67.5724 67.7279 68.2087 69.1603 69.6051 69.7971 71.5979 72.7198 73.0460 73.6032 73.7373 74.2369 74.6357 75.2163 75.4233 75.7337 78.9102 79.2165 84.8155 87.5815 89.0678 89.1722 270.8031 687.8630 688.9075 690.0400 692.6160 693.9467 695.2838 695.9444 696.4266 698.5985 890.4919 891.0360 898.9511 -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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.700388 -0.416078 -0.415916 -0.410057 -0.761104 0.480788 0.468431 0.451822 -0.931377 0.504243 -0.908923 0.467233 0.483392 0.457953 -0.935258 0.465763 -0.910437 0.471070 0.465386 -0.889346 0.465645 0.464824 -0.907056 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