Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.3626,-1.3696,-.8307;1.0584,-1.1712,.522;2.6517,-.873,-1.074;1.2978,-2.7194,-1.1383;.4128,-.6369,-1.7103;.2003,.3975,-1.4837;-.4813,-1.1155,-1.8908;1.4371,3.3684,1.022;3.3916,.4829,.1618;-.1882,1.9593,1.9554;-1.8137,-1.7566,-2.1476;-2.3753,-1.4492,-1.3929;-.1012,1.7129,-1.2499;.4517,2.0128,-.4896;-1.7003,-2.7035,-2.0103;-1.0307,1.7893,-.9131;3.5868,1.1359,.8466;3.6621,.6153,1.653;1.2395,2.4265,.99;2.1136,1.965,.9867;-1.0607,1.716,2.3267;-1.139,2.1934,3.1582;-1.5419,-.9816,2.0408;-.7281,-1.2849,1.6225;-1.3701,-.0357,2.2277;-3.1557,-.7565,-.0762;-2.6082,-.906,.7372;-4.0374,-1.0859,.1273;-2.5404,1.9628,-.1083;-2.1661,2.0198,.7878;-2.8868,1.0512,-.1525; 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 1086.5275763430 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 1.836e-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 0.013 sec Total time needed 0.030 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.3626,-1.3696,-.8307;1.0584,-1.1712,.522;2.6517,-.873,-1.074;1.2978,-2.7194,-1.1383;.4128,-.6369,-1.7103;.2003,.3975,-1.4837;-.4813,-1.1155,-1.8908;1.4371,3.3684,1.022;3.3916,.4829,.1618;-.1882,1.9593,1.9554;-1.8137,-1.7566,-2.1476;-2.3753,-1.4492,-1.3929;-.1012,1.7129,-1.2499;.4517,2.0128,-.4896;-1.7003,-2.7035,-2.0103;-1.0307,1.7893,-.9131;3.5868,1.1359,.8466;3.6621,.6153,1.653;1.2395,2.4265,.99;2.1136,1.965,.9867;-1.0607,1.716,2.3267;-1.139,2.1934,3.1582;-1.5419,-.9816,2.0408;-.7281,-1.2849,1.6225;-1.3701,-.0357,2.2277;-3.1557,-.7565,-.0762;-2.6082,-.906,.7372;-4.0374,-1.0859,.1273;-2.5404,1.9628,-.1083;-2.1661,2.0198,.7878;-2.8868,1.0512,-.1525; 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 2164 GEPOL Volume 1370.6347 GEPOL Surface-area 999.5189 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.61216586 1086.52757634 -2097.13974220 -3565.88596252 1468.74622032 -0.07972703 -2014.92520970 1004.31304384 2.00627207 61.000081749137 61.000081749137 122.000163498273 -64.263777399725 -5.534584249799 -69.798361649524 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 -681.7839 -681.7339 -681.6250 -530.9227 -530.5381 -530.4957 -530.4931 -530.4582 -530.4166 -530.3545 -530.1628 -529.9829 -192.2733 -35.7391 -34.4379 -34.3952 -31.2915 -30.7440 -30.6451 -30.4910 -30.2749 -30.1909 -30.0395 -29.8708 -29.6595 -17.7237 -17.1952 -16.4059 -16.3560 -16.2927 -16.2205 -16.1980 -16.1875 -16.0194 -15.8537 -15.7076 -15.3123 -15.0627 -13.6682 -13.4068 -13.1639 -13.0908 -12.9527 -12.7555 -12.5589 -12.4037 -12.2243 -12.1433 -12.0885 -11.8453 -11.6147 -11.4797 -11.2757 -10.3848 -10.3719 -10.3523 -10.2834 -10.2626 -10.1843 -10.0591 -9.9126 2.7985 3.6198 4.1199 4.7926 4.9203 5.2370 5.5480 6.2151 6.8273 7.1178 7.4836 7.7503 8.2975 8.4120 8.4737 9.0270 9.0973 9.2520 9.8005 9.8419 10.3864 10.8185 11.7471 12.9185 14.1684 14.8511 21.3823 22.7199 22.7451 22.9714 23.3617 23.6188 23.6934 23.9595 24.4572 24.7005 24.8561 25.0367 25.4302 25.6185 26.0307 26.2160 26.7604 26.8216 27.1882 27.7737 27.9040 28.1957 28.6782 29.0929 29.3056 29.7129 30.1072 30.5214 30.5990 30.6747 31.1727 31.3725 31.8395 31.9783 32.0640 32.3076 32.3183 32.5016 32.6164 32.8345 33.1293 33.2345 33.3392 33.8499 34.0172 34.4060 34.6181 34.9080 35.0749 35.5067 36.2534 36.4845 36.6700 37.2057 37.4564 37.7701 37.9056 39.6886 40.6641 41.2794 42.3734 42.7711 45.0012 45.9568 46.0229 47.3403 47.6407 47.7979 47.8208 47.9963 48.1213 48.1323 48.1892 48.2232 48.2684 48.3179 48.4040 48.4453 48.4867 48.5525 48.5852 48.6869 48.8213 48.9132 48.9856 49.0820 49.2811 49.5024 49.6911 50.1552 50.4914 51.3418 51.6577 52.0935 52.3404 52.7409 52.8627 53.2050 53.9105 54.0612 54.9165 55.0203 55.2499 57.2254 60.9626 66.4028 66.7549 66.9800 68.1398 68.5176 68.7459 69.0327 69.5824 69.8425 70.0036 70.2408 71.5026 73.1671 73.7750 74.1623 74.4556 74.5981 75.2204 75.5965 76.0632 77.4198 81.2191 82.9544 87.9346 88.8659 89.1869 270.3603 687.2127 689.3415 691.3310 693.0245 693.8228 694.9284 696.1936 697.2308 699.1713 890.2099 891.1455 899.0323 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 H H O H O H H H O H O H O H O H H O H H O H H 0.712898 -0.404279 -0.402737 -0.391318 -0.821259 0.532165 0.523732 0.474328 0.474089 0.476153 -0.905375 0.480307 -0.945312 0.476827 0.472919 0.465998 -0.886832 0.471257 -0.896253 0.480011 -0.892797 0.472337 -0.921003 0.459346 0.464043 -0.896489 0.475073 0.474092 -0.931502 0.451987 0.457591 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2871 9.4043 9.4027 9.3913 8.8213 0.4678 0.4763 0.5257 0.5259 0.5238 8.9054 0.5197 8.9453 0.5232 0.5271 0.5340 8.8868 0.5287 8.8963 0.5200 8.8928 0.5277 8.9210 0.5407 0.5360 8.8965 0.5249 0.5259 8.9315 0.5480 0.5424 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7129 -0.4043 -0.4027 -0.3913 -0.8213 0.5322 0.5237 0.4743 0.4741 0.4762 -0.9054 0.4803 -0.9453 0.4768 0.4729 0.4660 -0.8868 0.4713 -0.8963 0.4800 -0.8928 0.4723 -0.9210 0.4593 0.4640 -0.8965 0.4751 0.4741 -0.9315 0.4520 0.4576 3.6485 1.0043 1.0036 1.0086 1.8063 0.7304 0.7472 0.7595 0.7861 0.7923 1.6663 0.7929 1.6224 0.7971 0.7627 0.8141 1.6721 0.7626 1.7007 0.7943 1.6934 0.7624 1.6295 0.7942 0.8078 1.6996 0.7990 0.7606 1.6192 0.8145 0.8124 3.6485 1.0043 1.0036 1.0086 1.8063 0.7304 0.7472 0.7595 0.7861 0.7923 1.6663 0.7929 1.6224 0.7971 0.7627 0.8141 1.6721 0.7626 1.7007 0.7943 1.6934 0.7624 1.6295 0.7942 0.8078 1.6996 0.7990 0.7606 1.6192 0.8145 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9082 0.8972 0.9743 0.7924 0.4444 0.5110 0.2801 0.2292 0.7580 0.7093 0.1264 0.6608 0.6332 0.7596 0.1571 0.6445 0.6331 0.1498 0.1800 0.7641 0.1656 0.6264 0.7604 0.1315 0.1070 0.7382 0.6751 0.1757 0.6190 0.7584 0.1239 0.7063 0.6892 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 20 29 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013267315 -1010.515030793156 -15.83084 14.41663 -1.41421 15.32362 -13.89202 1.43160 9.13019 -5.97830 3.15188 3.73950 9.50505 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.3624,-1.3695,-.8305;1.0601,-1.1715,.5229;2.6521,-.875,-1.0751;1.2955,-2.7189,-1.1387;.4132,-.636,-1.71;.2002,.3979,-1.4821;-.4807,-1.1144,-1.8922;1.4377,3.3681,1.0207;3.3914,.4857,.1601;-.1889,1.9561,1.9553;-1.8139,-1.7558,-2.1472;-2.3747,-1.4504,-1.3912;-.0992,1.7134,-1.2495;.4517,2.0118,-.4871;-1.701,-2.7034,-2.0131;-1.0297,1.7891,-.915;3.5871,1.1352,.8481;3.6607,.6108,1.6522;1.2396,2.4263,.9922;2.1138,1.9648,.9862;-1.0639,1.7186,2.3245;-1.1382,2.1916,3.1589;-1.5399,-.9821,2.0413;-.7249,-1.2774,1.6197;-1.376,-.0348,2.2295;-3.156,-.7581,-.0753;-2.6057,-.9073,.7364;-4.0367,-1.0882,.1305;-2.5396,1.9609,-.1117;-2.1698,2.027,.7859;-2.8855,1.0488,-.1484; 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 1086.5195547786 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 1.833e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.029 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.3624,-1.3695,-.8305;1.0601,-1.1715,.5229;2.6521,-.875,-1.0751;1.2955,-2.7189,-1.1387;.4132,-.636,-1.71;.2002,.3979,-1.4821;-.4807,-1.1144,-1.8922;1.4377,3.3681,1.0207;3.3914,.4857,.1601;-.1889,1.9561,1.9553;-1.8139,-1.7558,-2.1472;-2.3747,-1.4504,-1.3912;-.0992,1.7134,-1.2495;.4517,2.0118,-.4871;-1.701,-2.7034,-2.0131;-1.0297,1.7891,-.915;3.5871,1.1352,.8481;3.6607,.6108,1.6522;1.2396,2.4263,.9922;2.1138,1.9648,.9862;-1.0639,1.7186,2.3245;-1.1382,2.1916,3.1589;-1.5399,-.9821,2.0413;-.7249,-1.2774,1.6197;-1.376,-.0348,2.2295;-3.156,-.7581,-.0753;-2.6057,-.9073,.7364;-4.0367,-1.0882,.1305;-2.5396,1.9609,-.1117;-2.1698,2.027,.7859;-2.8855,1.0488,-.1484; 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 2166 GEPOL Volume 1370.7864 GEPOL Surface-area 999.6314 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1010.61217661 1086.51955478 -2097.13173139 -3565.86299244 1468.73126104 -0.07972483 -2014.92332935 1004.31115274 2.00627398 61.000086188539 61.000086188539 122.000172377077 -64.263512530580 -5.534557248626 -69.798069779206 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 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-16.1984 -16.1859 -16.0186 -15.8502 -15.7063 -15.3131 -15.0618 -13.6688 -13.4058 -13.1641 -13.0909 -12.9521 -12.7553 -12.5597 -12.4014 -12.2248 -12.1435 -12.0875 -11.8479 -11.6143 -11.4797 -11.2787 -10.3828 -10.3717 -10.3542 -10.2835 -10.2610 -10.1850 -10.0588 -9.9115 2.7970 3.6192 4.1186 4.7921 4.9233 5.2369 5.5481 6.2138 6.8254 7.1150 7.4829 7.7514 8.2928 8.4087 8.4658 9.0318 9.0975 9.2522 9.7981 9.8363 10.3882 10.8196 11.7486 12.9241 14.1694 14.8512 21.3841 22.7198 22.7423 22.9775 23.3578 23.6178 23.6899 23.9641 24.4516 24.6960 24.8612 25.0384 25.4302 25.6201 26.0356 26.2189 26.7595 26.8227 27.1878 27.7646 27.9001 28.2086 28.6750 29.0935 29.3102 29.7115 30.1095 30.5226 30.6051 30.6771 31.1615 31.3690 31.8431 31.9745 32.0623 32.3089 32.3246 32.4980 32.6156 32.8289 33.1289 33.2289 33.3372 33.8574 34.0211 34.4107 34.6139 34.8969 35.0799 35.5123 36.2460 36.4836 36.6636 37.2100 37.4499 37.7795 37.8814 39.6793 40.6631 41.2771 42.3806 42.8129 44.9925 45.9553 46.0258 47.3462 47.6449 47.7989 47.8202 47.9978 48.1227 48.1367 48.1898 48.2231 48.2690 48.3148 48.4021 48.4463 48.4874 48.5533 48.5849 48.6878 48.8177 48.9158 48.9895 49.0832 49.2734 49.5176 49.6919 50.1634 50.4940 51.3503 51.6669 52.0969 52.3413 52.7406 52.8603 53.2066 53.9170 54.0636 54.9265 54.9928 55.2433 57.2230 60.9648 66.3968 66.7449 66.9530 68.1214 68.5000 68.7451 69.0237 69.5824 69.8337 70.0057 70.2457 71.5210 73.1581 73.7732 74.1648 74.4433 74.5907 75.2125 75.5790 76.0674 77.4215 81.2222 82.9550 87.9400 88.8728 89.1849 270.3620 687.2163 689.3328 691.3286 693.0073 693.8234 694.9256 696.1927 697.2333 699.1746 890.2068 891.1482 899.0306 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.712959 -0.404229 -0.402740 -0.391291 -0.821315 0.532125 0.523711 0.474323 0.474063 0.476067 -0.905442 0.480301 -0.945312 0.476787 0.472903 0.466137 -0.886671 0.471287 -0.896316 0.479996 -0.892771 0.472239 -0.921040 0.459311 0.463891 -0.896442 0.475046 0.474153 -0.931427 0.452130 0.457568 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2870 9.4042 9.4027 9.3913 8.8213 0.4679 0.4763 0.5257 0.5259 0.5239 8.9054 0.5197 8.9453 0.5232 0.5271 0.5339 8.8867 0.5287 8.8963 0.5200 8.8928 0.5278 8.9210 0.5407 0.5361 8.8964 0.5250 0.5258 8.9314 0.5479 0.5424 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7130 -0.4042 -0.4027 -0.3913 -0.8213 0.5321 0.5237 0.4743 0.4741 0.4761 -0.9054 0.4803 -0.9453 0.4768 0.4729 0.4661 -0.8867 0.4713 -0.8963 0.4800 -0.8928 0.4722 -0.9210 0.4593 0.4639 -0.8964 0.4750 0.4742 -0.9314 0.4521 0.4576 3.6483 1.0045 1.0035 1.0085 1.8062 0.7304 0.7472 0.7595 0.7860 0.7923 1.6661 0.7929 1.6225 0.7972 0.7627 0.8139 1.6723 0.7626 1.7005 0.7943 1.6934 0.7624 1.6295 0.7944 0.8080 1.6996 0.7990 0.7606 1.6193 0.8143 0.8125 3.6483 1.0045 1.0035 1.0085 1.8062 0.7304 0.7472 0.7595 0.7860 0.7923 1.6661 0.7929 1.6225 0.7972 0.7627 0.8139 1.6723 0.7626 1.7005 0.7943 1.6934 0.7624 1.6295 0.7944 0.8080 1.6996 0.7990 0.7606 1.6193 0.8143 0.8125 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9078 0.8974 0.9743 0.7924 0.4441 0.5112 0.2805 0.2290 0.7580 0.7096 0.1261 0.6610 0.6331 0.7596 0.1571 0.6445 0.6330 0.1499 0.1800 0.7641 0.1657 0.6264 0.7604 0.1315 0.1066 0.7378 0.6753 0.1758 0.6189 0.7584 0.1241 0.7066 0.6890 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 25 12 13 12 15 13 18 15 28 16 17 16 19 18 19 20 21 20 24 20 29 22 23 22 24 22 26 25 26 25 27 25 30 28 29 28 30 -0.013269077 -1010.515045321343 -15.83314 14.41451 -1.41863 15.32868 -13.89262 1.43605 9.13030 -5.97868 3.15161 3.74265 9.51305 Orca 5.0.3 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 H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.3624,-1.3695,-.8305;1.0601,-1.1715,.5229;2.6521,-.875,-1.0751;1.2955,-2.7189,-1.1387;.4132,-.636,-1.71;.2002,.3979,-1.4821;-.4807,-1.1144,-1.8922;1.4377,3.3681,1.0207;3.3914,.4857,.1601;-.1889,1.9561,1.9553;-1.8139,-1.7558,-2.1472;-2.3747,-1.4504,-1.3912;-.0992,1.7134,-1.2495;.4517,2.0118,-.4871;-1.701,-2.7034,-2.0131;-1.0297,1.7891,-.915;3.5871,1.1352,.8481;3.6607,.6108,1.6522;1.2396,2.4263,.9922;2.1138,1.9648,.9862;-1.0639,1.7186,2.3245;-1.1382,2.1916,3.1589;-1.5399,-.9821,2.0413;-.7249,-1.2774,1.6197;-1.376,-.0348,2.2295;-3.156,-.7581,-.0753;-2.6057,-.9073,.7364;-4.0367,-1.0882,.1305;-2.5396,1.9609,-.1117;-2.1698,2.027,.7859;-2.8855,1.0488,-.1484; 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 1086.5195547786 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 1.833e-02 Time for diagonalization 0.016 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 0.027 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:1.3624,-1.3695,-.8305;1.0601,-1.1715,.5229;2.6521,-.875,-1.0751;1.2955,-2.7189,-1.1387;.4132,-.636,-1.71;.2002,.3979,-1.4821;-.4807,-1.1144,-1.8922;1.4377,3.3681,1.0207;3.3914,.4857,.1601;-.1889,1.9561,1.9553;-1.8139,-1.7558,-2.1472;-2.3747,-1.4504,-1.3912;-.0992,1.7134,-1.2495;.4517,2.0118,-.4871;-1.701,-2.7034,-2.0131;-1.0297,1.7891,-.915;3.5871,1.1352,.8481;3.6607,.6108,1.6522;1.2396,2.4263,.9922;2.1138,1.9648,.9862;-1.0639,1.7186,2.3245;-1.1382,2.1916,3.1589;-1.5399,-.9821,2.0413;-.7249,-1.2774,1.6197;-1.376,-.0348,2.2295;-3.156,-.7581,-.0753;-2.6057,-.9073,.7364;-4.0367,-1.0882,.1305;-2.5396,1.9609,-.1117;-2.1698,2.027,.7859;-2.8855,1.0488,-.1484; 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 2166 GEPOL Volume 1370.7864 GEPOL Surface-area 999.6314 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.61218247 1086.51955478 -2097.13173725 -3565.86323247 1468.73149522 -0.07972477 -2014.92370446 1004.31152199 2.00627361 61.000086189522 61.000086189522 122.000172379044 -64.263522448155 -5.534557611152 -69.798080059308 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 -681.7832 -681.7363 -681.6226 -530.9265 -530.5387 -530.4967 -530.4932 -530.4597 -530.4169 -530.3511 -530.1650 -529.9838 -192.2734 -35.7393 -34.4365 -34.3967 -31.2924 -30.7437 -30.6454 -30.4901 -30.2739 -30.1905 -30.0390 -29.8703 -29.6590 -17.7243 -17.1952 -16.4081 -16.3548 -16.2937 -16.2193 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