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:.8126,-1.7109,-1.4213;.8212,-2.0694,-.0771;1.9471,-.9355,-1.7116;.8101,-2.8491,-2.2159;-.4075,-.904,-1.7196;-.2468,-.0028,-2.197;-1.1476,-.7851,-.9591;-.6383,2.6961,-.292;2.9103,1.4815,.7244;1.2444,.4356,1.8922;-2.157,-.593,-.0174;-2.1854,.3712,.1847;-.0439,1.3084,-2.8654;.8233,1.2785,-3.2852;-1.88,-1.0324,.8241;.0507,1.9562,-2.1137;2.0202,1.1815,.5113;2.1337,.5331,-.1952;.1857,2.9145,-.7727;.8765,2.4243,-.2928;.7494,.0994,2.6723;1.408,-.0526,3.358;-1.2875,-1.738,2.271;-.8799,-2.5525,1.9603;-.5332,-1.1392,2.4417;-1.3288,1.8179,3.1533;-1.9927,1.2204,3.5123;-.5324,1.253,3.0492;-2.0572,2.0515,.5935;-2.8722,2.5605,.5379;-1.8185,2.0149,1.5552; 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 1086.7149751968 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 1.874e-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 0.029 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:.8126,-1.7109,-1.4213;.8212,-2.0694,-.0771;1.9471,-.9355,-1.7116;.8101,-2.8491,-2.2159;-.4075,-.904,-1.7196;-.2468,-.0028,-2.197;-1.1476,-.7851,-.9591;-.6383,2.6961,-.292;2.9103,1.4815,.7244;1.2444,.4356,1.8922;-2.157,-.593,-.0174;-2.1854,.3712,.1847;-.0439,1.3084,-2.8654;.8233,1.2785,-3.2852;-1.88,-1.0324,.8241;.0507,1.9562,-2.1137;2.0202,1.1815,.5113;2.1337,.5331,-.1952;.1857,2.9145,-.7727;.8765,2.4243,-.2928;.7494,.0994,2.6723;1.408,-.0526,3.358;-1.2875,-1.738,2.271;-.8799,-2.5525,1.9603;-.5332,-1.1392,2.4417;-1.3288,1.8179,3.1533;-1.9927,1.2204,3.5123;-.5324,1.253,3.0492;-2.0572,2.0515,.5935;-2.8722,2.5605,.5379;-1.8185,2.0149,1.5552; 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 2171 GEPOL Volume 1382.3533 GEPOL Surface-area 1016.2159 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [belvis28.ccc.uam.es:23095] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected Overall time for CPCM initialization 0.5s -1010.60882129 1086.71497520 -2097.32379648 -3566.26719568 1468.94339920 -0.08905947 -2014.93172782 1004.32290654 2.00625886 61.000103419842 61.000103419842 122.000206839685 -64.265738980041 -5.533974754074 -69.799713734116 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 -681.7145 -681.5681 -681.4686 -530.8910 -530.8723 -530.5153 -530.4314 -530.4233 -530.2766 -530.2264 -530.2246 -529.9654 -192.1673 -35.6270 -34.3389 -34.2516 -31.2334 -30.8907 -30.6150 -30.4566 -30.3747 -30.2245 -29.9206 -29.7795 -29.6965 -17.6074 -17.2014 -16.5292 -16.3416 -16.2675 -16.2047 -16.1069 -16.0955 -15.9003 -15.8821 -15.8369 -15.2361 -14.9791 -13.4939 -13.4455 -13.2962 -12.9578 -12.8286 -12.7537 -12.4933 -12.4100 -12.2598 -12.0669 -11.9924 -11.8326 -11.5070 -11.4667 -11.0940 -10.5738 -10.3794 -10.3448 -10.2755 -10.1856 -10.0744 -10.0706 -9.9030 2.6526 3.7181 4.0672 4.5165 4.9227 5.2672 6.0444 6.1998 6.4583 6.9010 7.3603 7.5257 7.8542 8.3330 8.7043 9.0895 9.1329 9.3979 9.6546 9.8571 10.2906 10.7611 11.7111 13.6232 13.7722 15.1269 21.3078 22.2799 22.7120 23.0213 23.4623 23.5759 23.9349 24.0760 24.2049 24.7522 24.8139 25.0656 25.4652 25.7975 26.2273 26.4903 26.7247 27.0720 27.2313 27.6425 27.8653 28.0905 28.5639 28.6971 29.4295 29.7942 29.9694 30.3959 30.4631 30.7034 31.0920 31.2961 31.4009 31.8834 32.0148 32.3197 32.4608 32.5788 32.7728 33.1016 33.3129 33.4576 33.5140 33.7685 34.0169 34.2273 34.8547 35.1443 35.4079 35.7707 36.1290 36.2681 36.6344 37.0344 37.2285 37.5143 37.6037 38.1630 39.4647 40.7909 41.4850 42.6335 45.0613 45.6938 45.7561 47.2825 47.5120 47.6231 47.8327 47.9665 47.9962 48.0842 48.2082 48.2196 48.2653 48.3430 48.3771 48.4022 48.4483 48.5952 48.6439 48.7129 48.8575 48.8754 49.1048 49.1274 49.4637 49.9341 50.0112 50.1839 50.5246 51.3745 51.5380 51.8755 52.3149 52.8086 53.2420 53.7721 53.9813 54.1331 54.4214 54.9778 55.6441 56.3480 60.6663 65.5719 66.0697 66.8731 67.9527 68.4626 68.8080 69.4326 69.6695 70.0871 70.6478 70.8141 71.7261 72.9906 73.6895 73.8719 74.7680 75.0554 75.5579 75.6666 76.0161 77.7918 81.3256 82.9035 88.1577 88.8025 88.8323 270.2874 687.6097 689.0145 690.4261 692.5070 694.8872 695.1257 696.1583 697.1667 699.3338 890.2310 890.9578 899.2363 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 0.714433 -0.402739 -0.414883 -0.389247 -0.830246 0.522440 0.528001 0.461307 0.483686 0.480796 -0.946317 0.472773 -0.910492 0.470447 0.468898 0.471886 -0.864861 0.484247 -0.937954 0.456604 -0.892459 0.474519 -0.907229 0.461902 0.467566 -0.907601 0.462550 0.469604 -0.895591 0.472990 0.474972 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 4.2856 9.4027 9.4149 9.3892 8.8302 0.4776 0.4720 0.5387 0.5163 0.5192 8.9463 0.5272 8.9105 0.5296 0.5311 0.5281 8.8649 0.5158 8.9380 0.5434 8.8925 0.5255 8.9072 0.5381 0.5324 8.9076 0.5375 0.5304 8.8956 0.5270 0.5250 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 0.7144 -0.4027 -0.4149 -0.3892 -0.8302 0.5224 0.5280 0.4613 0.4837 0.4808 -0.9463 0.4728 -0.9105 0.4704 0.4689 0.4719 -0.8649 0.4842 -0.9380 0.4566 -0.8925 0.4745 -0.9072 0.4619 0.4676 -0.9076 0.4625 0.4696 -0.8956 0.4730 0.4750 3.6503 0.9990 0.9876 1.0137 1.7920 0.7503 0.7391 0.8094 0.7516 0.7896 1.6219 0.8026 1.6565 0.7655 0.8096 0.8065 1.7352 0.7693 1.6149 0.8098 1.7019 0.7599 1.6451 0.7750 0.8027 1.6445 0.7707 0.8011 1.7013 0.7612 0.7991 3.6503 0.9990 0.9876 1.0137 1.7920 0.7503 0.7391 0.8094 0.7516 0.7896 1.6219 0.8026 1.6565 0.7655 0.8096 0.8065 1.7352 0.7693 1.6149 0.8098 1.7019 0.7599 1.6451 0.7750 0.8027 1.6445 0.7707 0.8011 1.7013 0.7612 0.7991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9457 0.8848 0.9865 0.7767 0.5041 0.4540 0.2381 0.2782 0.6795 0.1307 0.7507 0.1367 0.6485 0.6477 0.6368 0.1514 0.7610 0.6134 0.1699 0.1913 0.7019 0.1104 0.6994 0.7582 0.1216 0.1346 0.7674 0.6745 0.7706 0.6660 0.1762 0.7593 0.6195 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 18 19 20 21 20 24 20 27 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013342153 -1010.514279055733 -9.07779 10.17399 1.09620 19.78535 -17.28470 2.50065 16.02446 -12.66387 3.36059 4.32995 11.00585 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:.8138,-1.7104,-1.4248;.8208,-2.0735,-.0827;1.9479,-.9343,-1.7127;.8127,-2.8466,-2.2236;-.4079,-.9043,-1.7222;-.2486,-.002,-2.1987;-1.1481,-.786,-.9612;-.6363,2.6948,-.2911;2.91,1.48,.7224;1.2417,.4353,1.895;-2.1572,-.5949,-.0202;-2.1841,.3689,.1851;-.0451,1.3091,-2.866;.823,1.277,-3.2832;-1.8795,-1.0348,.8212;.0498,1.9568,-2.1144;2.0191,1.1794,.5119;2.1319,.5324,-.1957;.1871,2.9143,-.7725;.8786,2.424,-.2934;.7483,.1002,2.6756;1.4069,-.0493,3.3615;-1.2865,-1.7367,2.2703;-.8783,-2.553,1.9649;-.5321,-1.1393,2.4442;-1.3269,1.822,3.1538;-1.9957,1.2348,3.5217;-.537,1.249,3.0535;-2.0542,2.0496,.5937;-2.8713,2.5556,.5364;-1.8188,2.0162,1.5561; 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 1086.5058725234 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 1.875e-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 0.010 sec Total time needed 0.026 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:.8138,-1.7104,-1.4248;.8208,-2.0735,-.0827;1.9479,-.9343,-1.7127;.8127,-2.8466,-2.2236;-.4079,-.9043,-1.7222;-.2486,-.002,-2.1987;-1.1481,-.786,-.9612;-.6363,2.6948,-.2911;2.91,1.48,.7224;1.2417,.4353,1.895;-2.1572,-.5949,-.0202;-2.1841,.3689,.1851;-.0451,1.3091,-2.866;.823,1.277,-3.2832;-1.8795,-1.0348,.8212;.0498,1.9568,-2.1144;2.0191,1.1794,.5119;2.1319,.5324,-.1957;.1871,2.9143,-.7725;.8786,2.424,-.2934;.7483,.1002,2.6756;1.4069,-.0493,3.3615;-1.2865,-1.7367,2.2703;-.8783,-2.553,1.9649;-.5321,-1.1393,2.4442;-1.3269,1.822,3.1538;-1.9957,1.2348,3.5217;-.537,1.249,3.0535;-2.0542,2.0496,.5937;-2.8713,2.5556,.5364;-1.8188,2.0162,1.5561; 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 2172 GEPOL Volume 1382.2622 GEPOL Surface-area 1016.3938 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60877648 1086.50587252 -2097.11464901 -3565.86195184 1468.74730284 -0.08916008 -2014.93249399 1004.32371751 2.00625800 61.000105098104 61.000105098104 122.000210196208 -64.265946150825 -5.533978775317 -69.799924926143 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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-16.1064 -16.0956 -15.8998 -15.8827 -15.8336 -15.2325 -14.9815 -13.4986 -13.4477 -13.2936 -12.9581 -12.8305 -12.7552 -12.4949 -12.4070 -12.2611 -12.0650 -11.9921 -11.8359 -11.5066 -11.4659 -11.0925 -10.5711 -10.3806 -10.3464 -10.2754 -10.1860 -10.0742 -10.0699 -9.9018 2.6545 3.7199 4.0677 4.5161 4.9203 5.2658 6.0456 6.1984 6.4588 6.9013 7.3614 7.5253 7.8584 8.3427 8.7022 9.0971 9.1333 9.3943 9.6558 9.8568 10.2904 10.7637 11.7041 13.6158 13.7805 15.1326 21.3020 22.2690 22.7147 23.0291 23.4589 23.5856 23.9365 24.0751 24.1984 24.7547 24.8203 25.0703 25.4683 25.7968 26.2285 26.4919 26.7330 27.0746 27.2352 27.6536 27.8657 28.0833 28.5686 28.6919 29.4359 29.7940 29.9708 30.4003 30.4667 30.7073 31.0943 31.2958 31.3970 31.8892 32.0151 32.3083 32.4604 32.5704 32.7822 33.0940 33.3095 33.4491 33.5055 33.7661 34.0150 34.2234 34.8588 35.1464 35.4076 35.7735 36.1240 36.2579 36.6288 37.0173 37.2194 37.5079 37.6023 38.1596 39.4663 40.7890 41.4750 42.6350 45.0559 45.6932 45.7657 47.2816 47.5160 47.6245 47.8304 47.9675 47.9967 48.0797 48.2054 48.2154 48.2632 48.3421 48.3724 48.3993 48.4469 48.5943 48.6458 48.7144 48.8583 48.8726 49.1114 49.1208 49.4624 49.9326 50.0153 50.1862 50.5334 51.3741 51.5362 51.8823 52.3157 52.8076 53.2394 53.7745 53.9909 54.1360 54.4196 54.9766 55.6427 56.3437 60.6503 65.5983 66.0776 66.8525 67.9997 68.4662 68.8030 69.4440 69.6689 70.0884 70.6415 70.8110 71.7070 72.9892 73.6782 73.8807 74.7743 75.0639 75.5698 75.7019 75.9830 77.7954 81.3290 82.8950 88.1553 88.8017 88.8432 270.2836 687.6166 689.0252 690.4308 692.5073 694.8983 695.1204 696.1598 697.1603 699.3415 890.2414 890.9543 899.2346 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 0.714491 -0.402052 -0.414568 -0.390006 -0.830586 0.522276 0.527882 0.461318 0.483595 0.480757 -0.946148 0.472733 -0.910428 0.470467 0.468977 0.471878 -0.864851 0.484158 -0.938020 0.456520 -0.892391 0.474591 -0.907241 0.461896 0.467634 -0.907722 0.462573 0.469715 -0.895464 0.472970 0.475043 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 4.2855 9.4021 9.4146 9.3900 8.8306 0.4777 0.4721 0.5387 0.5164 0.5192 8.9461 0.5273 8.9104 0.5295 0.5310 0.5281 8.8649 0.5158 8.9380 0.5435 8.8924 0.5254 8.9072 0.5381 0.5324 8.9077 0.5374 0.5303 8.8955 0.5270 0.5250 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 0.7145 -0.4021 -0.4146 -0.3900 -0.8306 0.5223 0.5279 0.4613 0.4836 0.4808 -0.9461 0.4727 -0.9104 0.4705 0.4690 0.4719 -0.8649 0.4842 -0.9380 0.4565 -0.8924 0.4746 -0.9072 0.4619 0.4676 -0.9077 0.4626 0.4697 -0.8955 0.4730 0.4750 3.6502 0.9999 0.9881 1.0126 1.7916 0.7503 0.7392 0.8094 0.7517 0.7897 1.6223 0.8026 1.6566 0.7655 0.8095 0.8066 1.7351 0.7693 1.6148 0.8099 1.7019 0.7599 1.6450 0.7749 0.8026 1.6442 0.7706 0.8010 1.7015 0.7612 0.7990 3.6502 0.9999 0.9881 1.0126 1.7916 0.7503 0.7392 0.8094 0.7517 0.7897 1.6223 0.8026 1.6566 0.7655 0.8095 0.8066 1.7351 0.7693 1.6148 0.8099 1.7019 0.7599 1.6450 0.7749 0.8026 1.6442 0.7706 0.8010 1.7015 0.7612 0.7990 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9468 0.8851 0.9854 0.7761 0.5042 0.4539 0.2381 0.2784 0.6794 0.1308 0.7508 0.1364 0.6489 0.6477 0.6369 0.1514 0.7609 0.6135 0.1697 0.1913 0.7019 0.1105 0.6994 0.7582 0.1215 0.1344 0.7676 0.6745 0.7707 0.6660 0.1760 0.7593 0.6197 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 9 16 9 20 10 11 10 14 11 28 12 13 12 15 14 22 15 18 16 17 16 19 18 19 20 21 20 24 20 27 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013334184 -1010.514281595963 -9.09541 10.17773 1.08233 19.78465 -17.28346 2.50118 16.07745 -12.68813 3.38932 4.34912 11.05459 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:.8138,-1.7104,-1.4248;.8208,-2.0735,-.0827;1.9479,-.9343,-1.7127;.8127,-2.8466,-2.2236;-.4079,-.9043,-1.7222;-.2486,-.002,-2.1987;-1.1481,-.786,-.9612;-.6363,2.6948,-.2911;2.91,1.48,.7224;1.2417,.4353,1.895;-2.1572,-.5949,-.0202;-2.1841,.3689,.1851;-.0451,1.3091,-2.866;.823,1.277,-3.2832;-1.8795,-1.0348,.8212;.0498,1.9568,-2.1144;2.0191,1.1794,.5119;2.1319,.5324,-.1957;.1871,2.9143,-.7725;.8786,2.424,-.2934;.7483,.1002,2.6756;1.4069,-.0493,3.3615;-1.2865,-1.7367,2.2703;-.8783,-2.553,1.9649;-.5321,-1.1393,2.4442;-1.3269,1.822,3.1538;-1.9957,1.2348,3.5217;-.537,1.249,3.0535;-2.0542,2.0496,.5937;-2.8713,2.5556,.5364;-1.8188,2.0162,1.5561; 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 1086.5058725234 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 1.875e-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 0.010 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:.8138,-1.7104,-1.4248;.8208,-2.0735,-.0827;1.9479,-.9343,-1.7127;.8127,-2.8466,-2.2236;-.4079,-.9043,-1.7222;-.2486,-.002,-2.1987;-1.1481,-.786,-.9612;-.6363,2.6948,-.2911;2.91,1.48,.7224;1.2417,.4353,1.895;-2.1572,-.5949,-.0202;-2.1841,.3689,.1851;-.0451,1.3091,-2.866;.823,1.277,-3.2832;-1.8795,-1.0348,.8212;.0498,1.9568,-2.1144;2.0191,1.1794,.5119;2.1319,.5324,-.1957;.1871,2.9143,-.7725;.8786,2.424,-.2934;.7483,.1002,2.6756;1.4069,-.0493,3.3615;-1.2865,-1.7367,2.2703;-.8783,-2.553,1.9649;-.5321,-1.1393,2.4442;-1.3269,1.822,3.1538;-1.9957,1.2348,3.5217;-.537,1.249,3.0535;-2.0542,2.0496,.5937;-2.8713,2.5556,.5364;-1.8188,2.0162,1.5561; 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 2172 GEPOL Volume 1382.2622 GEPOL Surface-area 1016.3938 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60878185 1086.50587252 -2097.11465437 -3565.86228908 1468.74763471 -0.08916052 -2014.93288884 1004.32410700 2.00625762 61.000105098506 61.000105098506 122.000210197013 -64.265956023302 -5.533978731381 -69.799934754683 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 -681.7164 -681.5686 -681.4632 -530.8866 -530.8669 -530.5093 -530.4335 -530.4255 -530.2853 -530.2225 -530.2221 -529.9661 -192.1673 -35.6278 -34.3437 -34.2465 -31.2286 -30.8887 -30.6163 -30.4580 -30.3788 -30.2231 -29.9224 -29.7805 -29.6956 -17.6037 -17.1936 -16.5224 -16.3469 -16.2603 -16.2045 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