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:-.3345,-1.7881,.1207;.5976,-2.2416,1.0664;.2507,-.824,-.6978;-.789,-2.8547,-.6367;-1.4893,-1.1987,.8651;-2.3174,-1.0623,.2645;-1.2773,-.2439,1.3062;-1.3978,3.3843,-.4825;-.1069,1.1576,2.0388;2.4993,-.0041,-1.6757;1.5305,1.5629,2.2561;1.631,2.0778,1.4347;-3.467,-.7908,-.6584;-3.0849,-.1682,-1.3314;2.0669,.7678,2.0899;-3.6468,-1.6049,-1.1412;-1.0612,1.0407,1.7908;-1.1667,1.6131,.9975;-1.0575,2.4856,-.5434;-.0765,2.5746,-.5854;3.1104,.5393,-1.1683;3.1796,.0796,-.3093;-2.3276,.9003,-2.3804;-1.8469,1.5033,-1.7745;-1.6364,.3708,-2.7905;1.6251,2.6381,-.3629;2.1684,1.898,-.7285;2.0766,3.4505,-.6124;3.0286,-.6566,1.355;3.7662,-1.0887,1.7968;2.3353,-1.3266,1.2924; 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 1089.8804469068 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 1.968e-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 0.009 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:-.3345,-1.7881,.1207;.5976,-2.2416,1.0664;.2507,-.824,-.6978;-.789,-2.8547,-.6367;-1.4893,-1.1987,.8651;-2.3174,-1.0623,.2645;-1.2773,-.2439,1.3062;-1.3978,3.3843,-.4825;-.1069,1.1576,2.0388;2.4993,-.0041,-1.6757;1.5305,1.5629,2.2561;1.631,2.0778,1.4347;-3.467,-.7908,-.6584;-3.0849,-.1682,-1.3314;2.0669,.7678,2.0899;-3.6468,-1.6049,-1.1412;-1.0612,1.0407,1.7908;-1.1667,1.6131,.9975;-1.0575,2.4856,-.5434;-.0765,2.5746,-.5854;3.1104,.5393,-1.1683;3.1796,.0796,-.3093;-2.3276,.9003,-2.3804;-1.8469,1.5033,-1.7745;-1.6364,.3708,-2.7905;1.6251,2.6381,-.3629;2.1684,1.898,-.7285;2.0766,3.4505,-.6124;3.0286,-.6566,1.355;3.7662,-1.0887,1.7968;2.3353,-1.3266,1.2924; 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 2188 GEPOL Volume 1376.2109 GEPOL Surface-area 1009.3614 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60916496 1089.88044691 -2100.48961187 -3572.92874275 1472.43913088 -0.07843438 -2014.92791062 1004.31874565 2.00626337 60.999973175004 60.999973175004 121.999946350009 -64.262415991474 -5.532950066700 -69.795366058174 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 -681.7842 -681.6162 -681.5986 -530.9775 -530.7050 -530.5264 -530.4768 -530.4012 -530.3551 -530.2627 -530.2266 -530.0074 -192.2206 -35.7081 -34.4211 -34.3470 -31.3365 -30.7563 -30.6205 -30.5293 -30.3539 -30.1165 -30.0185 -29.9030 -29.6821 -17.6270 -17.1268 -16.4621 -16.3725 -16.2612 -16.2025 -16.1250 -16.0189 -15.9696 -15.9158 -15.7382 -15.3266 -15.0034 -13.6204 -13.4849 -13.1560 -13.0059 -12.8796 -12.7617 -12.5949 -12.4115 -12.3769 -12.1278 -11.9806 -11.8925 -11.5571 -11.5091 -11.3096 -10.4834 -10.4250 -10.3460 -10.2276 -10.1885 -10.1271 -10.0761 -9.9350 2.7617 3.5464 4.0648 4.5913 4.8639 5.3322 5.5731 6.1774 6.8070 7.2123 7.5831 7.7344 8.0728 8.1957 8.4521 8.7741 8.9101 9.3727 9.5195 9.8248 10.3255 10.5042 11.6427 12.8245 13.9117 14.9131 21.5061 21.9863 22.5725 22.7857 23.0806 23.2792 24.0343 24.2559 24.4576 24.8424 25.1388 25.1521 25.5118 25.7167 26.1204 26.3177 26.6960 27.0480 27.2767 27.6464 27.9531 28.1276 28.5448 28.9822 29.2816 29.5538 29.9196 30.1391 30.6222 30.7542 30.9016 30.9937 31.6590 31.9299 32.0186 32.2145 32.3864 32.4574 32.7216 32.9971 33.1585 33.4378 33.6831 33.9137 34.3123 34.5250 34.5552 34.9690 35.2976 35.6464 35.9140 36.1647 36.6286 37.1264 37.4906 37.6867 37.9460 38.5051 39.3990 40.8821 41.3006 42.3959 45.2363 45.8766 46.0511 47.2425 47.4762 47.7467 47.7821 47.8715 47.9936 48.1022 48.1117 48.2131 48.2357 48.2974 48.3554 48.4405 48.5652 48.5740 48.6280 48.6746 48.8093 48.8597 49.0171 49.0221 49.0725 49.2266 49.4459 49.9301 50.4778 51.2572 51.4140 51.6803 52.3833 53.0004 53.3130 53.4451 53.8129 53.9717 54.7131 55.2744 55.4530 57.2004 60.7956 66.6064 67.0960 67.3885 68.0376 68.2703 68.4630 69.0748 69.2321 69.4954 70.0061 70.0536 70.9540 73.1842 73.7005 74.0291 74.2230 74.4394 75.2513 75.3826 75.6388 76.7732 80.6537 82.8344 87.9115 88.8256 89.2039 270.2635 686.6765 689.3144 691.0243 692.3982 694.2087 694.8102 695.8034 697.0483 699.0521 890.3870 891.2154 899.1531 -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 0.696621 -0.403769 -0.402084 -0.390543 -0.818548 0.522261 0.530131 0.474647 0.470338 0.461417 -0.931349 0.453796 -0.906232 0.474644 0.457239 0.472305 -0.940707 0.469588 -0.890998 0.481705 -0.904215 0.465228 -0.907879 0.470410 0.463277 -0.897641 0.472498 0.472023 -0.874656 0.480257 0.480233 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 4.3034 9.4038 9.4021 9.3905 8.8185 0.4777 0.4699 0.5254 0.5297 0.5386 8.9313 0.5462 8.9062 0.5254 0.5428 0.5277 8.9407 0.5304 8.8910 0.5183 8.9042 0.5348 8.9079 0.5296 0.5367 8.8976 0.5275 0.5280 8.8747 0.5197 0.5198 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 0.6966 -0.4038 -0.4021 -0.3905 -0.8185 0.5223 0.5301 0.4746 0.4703 0.4614 -0.9313 0.4538 -0.9062 0.4746 0.4572 0.4723 -0.9407 0.4696 -0.8910 0.4817 -0.9042 0.4652 -0.9079 0.4704 0.4633 -0.8976 0.4725 0.4720 -0.8747 0.4803 0.4802 3.6758 1.0029 1.0011 1.0096 1.8155 0.7471 0.7332 0.7592 0.8088 0.7772 1.6192 0.8144 1.6633 0.8013 0.8109 0.7628 1.6304 0.8037 1.7094 0.7897 1.6476 0.8044 1.6456 0.8001 0.7712 1.6915 0.8024 0.7622 1.7175 0.7555 0.7762 3.6758 1.0029 1.0011 1.0096 1.8155 0.7471 0.7332 0.7592 0.8088 0.7772 1.6192 0.8144 1.6633 0.8013 0.8109 0.7628 1.6304 0.8037 1.7094 0.7897 1.6476 0.8044 1.6456 0.8001 0.7712 1.6915 0.8024 0.7622 1.7175 0.7555 0.7762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8961 0.9413 0.9765 0.7792 0.5161 0.4604 0.2264 0.2706 0.7580 0.1773 0.6307 0.7648 0.6973 0.6995 0.1159 0.6248 0.7605 0.1752 0.1123 0.6584 0.1421 0.6375 0.1324 0.1470 0.6823 0.1688 0.1207 0.6669 0.7686 0.6302 0.7606 0.7538 0.6984 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 22 14 28 16 17 17 18 18 19 18 23 19 25 20 21 20 26 21 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013195290 -1010.513499578815 3.22616 -1.46926 1.75691 20.30596 -18.09157 2.21439 -0.87112 -0.56289 -1.43401 3.16964 8.05660 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:-.3342,-1.7879,.1214;.5981,-2.2403,1.0675;.2507,-.8246,-.6981;-.7885,-2.8553,-.6354;-1.4899,-1.1981,.8647;-2.3182,-1.0619,.2639;-1.2789,-.244,1.3063;-1.3959,3.3849,-.4828;-.1083,1.1567,2.0399;2.4944,-.0062,-1.673;1.5303,1.5635,2.2561;1.6307,2.0768,1.4337;-3.467,-.7918,-.6595;-3.0854,-.1665,-1.3303;2.0681,.7688,2.0918;-3.642,-1.6063,-1.1445;-1.0626,1.0409,1.7925;-1.1677,1.614,.9994;-1.0577,2.4853,-.5429;-.0764,2.572,-.5861;3.1094,.5378,-1.1707;3.1801,.082,-.3097;-2.3276,.9,-2.3814;-1.8504,1.5043,-1.7739;-1.6331,.3727,-2.7894;1.6253,2.6371,-.3645;2.1726,1.898,-.7265;2.0761,3.4502,-.6129;3.028,-.6561,1.3543;3.7686,-1.0892,1.7916;2.334,-1.3259,1.2941; 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 1089.8313702109 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 1.970e-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 0.012 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:-.3342,-1.7879,.1214;.5981,-2.2403,1.0675;.2507,-.8246,-.6981;-.7885,-2.8553,-.6354;-1.4899,-1.1981,.8647;-2.3182,-1.0619,.2639;-1.2789,-.244,1.3063;-1.3959,3.3849,-.4828;-.1083,1.1567,2.0399;2.4944,-.0062,-1.673;1.5303,1.5635,2.2561;1.6307,2.0768,1.4337;-3.467,-.7918,-.6595;-3.0854,-.1665,-1.3303;2.0681,.7688,2.0918;-3.642,-1.6063,-1.1445;-1.0626,1.0409,1.7925;-1.1677,1.614,.9994;-1.0577,2.4853,-.5429;-.0764,2.572,-.5861;3.1094,.5378,-1.1707;3.1801,.082,-.3097;-2.3276,.9,-2.3814;-1.8504,1.5043,-1.7739;-1.6331,.3727,-2.7894;1.6253,2.6371,-.3645;2.1726,1.898,-.7265;2.0761,3.4502,-.6129;3.028,-.6561,1.3543;3.7686,-1.0892,1.7916;2.334,-1.3259,1.2941; 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 2188 GEPOL Volume 1376.2290 GEPOL Surface-area 1009.3275 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60917761 1089.83137021 -2100.44054782 -3572.82287757 1472.38232974 -0.07840725 -2014.92103685 1004.31185924 2.00627028 60.999973034843 60.999973034843 121.999946069686 -64.261567874528 -5.532851891753 -69.794419766280 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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-16.1235 -16.0163 -15.9668 -15.9156 -15.7345 -15.3272 -15.0042 -13.6192 -13.4853 -13.1551 -13.0071 -12.8810 -12.7623 -12.5972 -12.4114 -12.3759 -12.1286 -11.9815 -11.8925 -11.5582 -11.5086 -11.3112 -10.4791 -10.4245 -10.3457 -10.2259 -10.1887 -10.1277 -10.0755 -9.9344 2.7597 3.5443 4.0630 4.5901 4.8622 5.3317 5.5695 6.1772 6.8032 7.2112 7.5790 7.7316 8.0742 8.1944 8.4477 8.7700 8.9112 9.3705 9.5140 9.8270 10.3226 10.5025 11.6380 12.8208 13.9078 14.9083 21.5090 21.9862 22.5722 22.7852 23.0843 23.2757 24.0290 24.2533 24.4592 24.8419 25.1378 25.1514 25.5084 25.7155 26.1180 26.3153 26.6961 27.0447 27.2740 27.6476 27.9534 28.1302 28.5471 28.9818 29.2812 29.5515 29.9246 30.1435 30.6190 30.7521 30.9016 30.9986 31.6546 31.9349 32.0138 32.2094 32.3848 32.4542 32.7178 32.9941 33.1548 33.4278 33.6850 33.9098 34.3187 34.5221 34.5637 34.9739 35.3006 35.6420 35.9132 36.1706 36.6335 37.1311 37.4915 37.6974 37.9577 38.5064 39.3990 40.8828 41.3037 42.3959 45.2324 45.8763 46.0486 47.2415 47.4766 47.7465 47.7861 47.8696 47.9956 48.1012 48.1114 48.2150 48.2357 48.2985 48.3576 48.4425 48.5651 48.5748 48.6264 48.6715 48.8107 48.8597 49.0089 49.0209 49.0718 49.2237 49.4453 49.9264 50.4777 51.2608 51.4171 51.6834 52.3840 52.9976 53.3113 53.4468 53.8130 53.9697 54.7063 55.2709 55.4527 57.1973 60.7854 66.5991 67.0888 67.3729 68.0135 68.2530 68.4486 69.0645 69.2096 69.5139 69.9934 70.0455 70.9324 73.1836 73.7162 74.0495 74.2124 74.4339 75.2349 75.3734 75.6198 76.7708 80.6513 82.8271 87.9061 88.8263 89.1946 270.2571 686.6778 689.3149 691.0249 692.4013 694.2017 694.8075 695.7974 697.0385 699.0438 890.3833 891.2094 899.1473 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 0.697078 -0.403785 -0.401962 -0.390680 -0.818672 0.522266 0.530066 0.474615 0.470273 0.461377 -0.931332 0.453700 -0.906120 0.474641 0.457196 0.472414 -0.940575 0.469518 -0.891001 0.481663 -0.904170 0.465190 -0.907836 0.470391 0.463282 -0.897744 0.472466 0.471975 -0.874668 0.480248 0.480187 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 4.3029 9.4038 9.4020 9.3907 8.8187 0.4777 0.4699 0.5254 0.5297 0.5386 8.9313 0.5463 8.9061 0.5254 0.5428 0.5276 8.9406 0.5305 8.8910 0.5183 8.9042 0.5348 8.9078 0.5296 0.5367 8.8977 0.5275 0.5280 8.8747 0.5198 0.5198 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 0.6971 -0.4038 -0.4020 -0.3907 -0.8187 0.5223 0.5301 0.4746 0.4703 0.4614 -0.9313 0.4537 -0.9061 0.4746 0.4572 0.4724 -0.9406 0.4695 -0.8910 0.4817 -0.9042 0.4652 -0.9078 0.4704 0.4633 -0.8977 0.4725 0.4720 -0.8747 0.4802 0.4802 3.6751 1.0030 1.0013 1.0094 1.8153 0.7471 0.7334 0.7592 0.8089 0.7774 1.6191 0.8144 1.6636 0.8014 0.8109 0.7627 1.6305 0.8038 1.7094 0.7898 1.6478 0.8044 1.6457 0.8001 0.7713 1.6913 0.8025 0.7623 1.7175 0.7555 0.7763 3.6751 1.0030 1.0013 1.0094 1.8153 0.7471 0.7334 0.7592 0.8089 0.7774 1.6191 0.8144 1.6636 0.8014 0.8109 0.7627 1.6305 0.8038 1.7094 0.7898 1.6478 0.8044 1.6457 0.8001 0.7713 1.6913 0.8025 0.7623 1.7175 0.7555 0.7763 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8960 0.9413 0.9763 0.7789 0.5158 0.4609 0.2268 0.2703 0.7580 0.1769 0.6311 0.7647 0.6974 0.6996 0.1158 0.6248 0.7604 0.1753 0.1122 0.6586 0.1420 0.6376 0.1324 0.1469 0.6823 0.1690 0.1208 0.6669 0.7686 0.6300 0.7606 0.7538 0.6983 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 16 7 18 8 10 8 16 9 20 10 11 10 14 11 25 12 13 12 15 13 22 14 28 16 17 17 18 18 19 18 23 19 25 20 21 20 26 21 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013195304 -1010.513503457199 3.22997 -1.46811 1.76186 20.30884 -18.09202 2.21682 -0.86965 -0.55635 -1.42601 3.17048 8.05873 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:-.3342,-1.7879,.1214;.5981,-2.2403,1.0675;.2507,-.8246,-.6981;-.7885,-2.8553,-.6354;-1.4899,-1.1981,.8647;-2.3182,-1.0619,.2639;-1.2789,-.244,1.3063;-1.3959,3.3849,-.4828;-.1083,1.1567,2.0399;2.4944,-.0062,-1.673;1.5303,1.5635,2.2561;1.6307,2.0768,1.4337;-3.467,-.7918,-.6595;-3.0854,-.1665,-1.3303;2.0681,.7688,2.0918;-3.642,-1.6063,-1.1445;-1.0626,1.0409,1.7925;-1.1677,1.614,.9994;-1.0577,2.4853,-.5429;-.0764,2.572,-.5861;3.1094,.5378,-1.1707;3.1801,.082,-.3097;-2.3276,.9,-2.3814;-1.8504,1.5043,-1.7739;-1.6331,.3727,-2.7894;1.6253,2.6371,-.3645;2.1726,1.898,-.7265;2.0761,3.4502,-.6129;3.028,-.6561,1.3543;3.7686,-1.0892,1.7916;2.334,-1.3259,1.2941; 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 1089.8313702109 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 1.970e-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 0.028 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;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:-.3342,-1.7879,.1214;.5981,-2.2403,1.0675;.2507,-.8246,-.6981;-.7885,-2.8553,-.6354;-1.4899,-1.1981,.8647;-2.3182,-1.0619,.2639;-1.2789,-.244,1.3063;-1.3959,3.3849,-.4828;-.1083,1.1567,2.0399;2.4944,-.0062,-1.673;1.5303,1.5635,2.2561;1.6307,2.0768,1.4337;-3.467,-.7918,-.6595;-3.0854,-.1665,-1.3303;2.0681,.7688,2.0918;-3.642,-1.6063,-1.1445;-1.0626,1.0409,1.7925;-1.1677,1.614,.9994;-1.0577,2.4853,-.5429;-.0764,2.572,-.5861;3.1094,.5378,-1.1707;3.1801,.082,-.3097;-2.3276,.9,-2.3814;-1.8504,1.5043,-1.7739;-1.6331,.3727,-2.7894;1.6253,2.6371,-.3645;2.1726,1.898,-.7265;2.0761,3.4502,-.6129;3.028,-.6561,1.3543;3.7686,-1.0892,1.7916;2.334,-1.3259,1.2941; 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 2188 GEPOL Volume 1376.2290 GEPOL Surface-area 1009.3275 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60919191 1089.83137021 -2100.44056212 -3572.82367743 1472.38311531 -0.07840630 -2014.92198872 1004.31279681 2.00626936 60.999973035484 60.999973035484 121.999946070968 -64.261593998670 -5.532852942845 -69.794446941515 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 -681.7897 -681.6168 -681.5986 -530.9836 -530.7048 -530.5253 -530.4817 -530.3992 -530.3546 -530.2630 -530.2288 -530.0075 -192.2245 -35.7091 -34.4233 -34.3474 -31.3384 -30.7521 -30.6160 -30.5285 -30.3526 -30.1150 -30.0177 -29.9023 -29.6812 -17.6296 -17.1281 -16.4559 -16.3701 -16.2609 -16.2015 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47.7854 47.8694 47.9952 48.1008 48.1110 48.2145 48.2351 48.2983 48.3569 48.4423 48.5648 48.5745 48.6261 48.6712 48.8105 48.8596 49.0088 49.0207 49.0717 49.2235 49.4449 49.9264 50.4774 51.2606 51.4167 51.6834 52.3837 52.9974 53.3109 53.4465 53.8127 53.9693 54.7060 55.2707 55.4524 57.1972 60.7852 66.5986 67.0883 67.3725 68.0131 68.2525 68.4483 69.0642 69.2091 69.5138 69.9929 70.0450 70.9322 73.1825 73.7161 74.0492 74.2122 74.4336 75.2345 75.3733 75.6197 76.7709 80.6515 82.8271 87.9058 88.8259 89.1943 270.2562 686.6765 689.3137 691.0235 692.4000 694.2007 694.8067 695.7965 697.0380 699.0447 890.3837 891.2089 899.1472 -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 0.697050 -0.403767 -0.401956 -0.390684 -0.818634 0.522263 0.530063 0.474618 0.470273 0.461373 -0.931335 0.453699 -0.906137 0.474659 0.457200 0.472416 -0.940573 0.469514 -0.891011 0.481667 -0.904175 0.465207 -0.907842 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