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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6733,-1.7726,.0661;.0858,-3.0283,-.0482;2.0559,-1.8743,.1933;.3567,-.9948,-1.0501;.1528,-1.1388,1.3266;.6265,-.2583,1.6083;-.8739,-.9497,1.327;.5199,2.1746,-.6524;-2.1598,-1.0184,-1.9495;-2.2921,-.5936,1.3124;-2.2731,.373,1.516;1.2258,1.0192,2.012;1.2986,1.555,1.1717;-2.5355,-.6262,.3659;2.131,.8738,2.3106;1.3979,2.3211,-.2596;2.0183,1.7577,-.7666;-2.6694,-.354,-1.4703;-3.5438,-.3557,-1.8798;-1.3014,2.0466,-1.0677;-1.665,2.7198,-1.6503;-1.7503,1.2178,-1.3211;3.2211,.6828,-1.5294;2.7874,.3711,-2.331;3.1912,-.0791,-.9394;-2.0446,2.102,1.6054;-1.8171,2.199,.6586;-1.1968,2.1701,2.0588; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.8724006451 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 2.004e-02 Time for diagonalization 0.013 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 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6733,-1.7726,.0661;.0858,-3.0283,-.0482;2.0559,-1.8743,.1933;.3567,-.9948,-1.0501;.1528,-1.1388,1.3266;.6265,-.2583,1.6083;-.8739,-.9497,1.327;.5199,2.1746,-.6524;-2.1598,-1.0184,-1.9495;-2.2921,-.5936,1.3124;-2.2731,.373,1.516;1.2258,1.0192,2.012;1.2986,1.555,1.1717;-2.5355,-.6262,.3659;2.131,.8738,2.3106;1.3979,2.3211,-.2596;2.0183,1.7577,-.7666;-2.6694,-.354,-1.4703;-3.5438,-.3557,-1.8798;-1.3014,2.0466,-1.0677;-1.665,2.7198,-1.6503;-1.7503,1.2178,-1.3211;3.2211,.6828,-1.5294;2.7874,.3711,-2.331;3.1912,-.0791,-.9394;-2.0446,2.102,1.6054;-1.8171,2.199,.6586;-1.1968,2.1701,2.0588; 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 2001 GEPOL Volume 1281.6250 GEPOL Surface-area 957.4998 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31085925 946.87240065 -1881.18325990 -3182.08618195 1300.90292205 -0.08331645 -1862.80494619 928.49408694 2.00626474 56.000119198566 56.000119198566 112.000238397131 -59.248432043947 -5.080392294405 -64.328824338352 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6415 -681.5532 -681.5304 -531.0437 -530.8755 -530.5130 -530.4976 -530.4811 -530.3540 -530.1911 -529.9738 -192.1889 -35.6077 -34.3356 -34.2442 -31.3641 -30.8286 -30.5762 -30.4367 -30.4144 -30.1853 -29.8824 -29.6846 -17.5944 -17.1842 -16.4924 -16.2875 -16.2621 -16.1232 -16.0644 -16.0006 -15.9032 -15.8277 -15.2089 -14.9566 -13.6146 -13.2607 -13.0266 -12.9359 -12.7988 -12.5850 -12.4314 -12.3822 -12.1732 -12.0616 -11.8928 -11.6461 -11.4736 -11.2728 -10.6234 -10.4023 -10.3428 -10.2742 -10.2153 -10.0321 -9.9203 2.6454 3.4559 3.9839 4.5381 5.2600 5.8102 5.9042 6.2004 6.4618 7.0673 7.5913 7.8507 8.0129 8.4220 8.6113 9.0860 9.3997 9.5027 10.2622 10.5765 11.4307 13.0212 13.9016 15.0139 21.7292 22.3620 22.9033 23.2222 23.3597 23.4311 23.8150 24.2283 24.5101 25.0950 25.3515 25.5458 25.8685 26.4032 26.5454 26.9439 27.3237 27.5122 27.7366 28.2146 28.5477 29.0184 29.2537 29.7290 29.8165 30.1336 30.3522 30.7314 31.0895 31.3088 31.5957 31.8190 32.1183 32.3579 32.6119 32.9965 33.1667 33.3293 33.4181 33.8526 34.1224 34.3059 35.0282 35.0599 35.2084 35.6759 36.3956 36.6418 36.7042 37.0568 37.7117 37.9526 38.0461 38.6787 40.3948 41.1182 42.0269 45.0925 45.9070 46.1126 46.6135 47.5620 47.7164 47.8268 47.8889 47.9503 48.0783 48.1299 48.2579 48.3414 48.4111 48.4294 48.5051 48.5900 48.7050 48.7557 48.8114 48.8350 48.9234 49.1462 49.2523 49.3139 49.8824 50.7211 51.5001 52.1038 52.4761 52.6000 52.9836 53.6565 54.0516 54.6268 55.1431 55.9600 57.3468 60.4506 65.0283 65.2116 66.8212 67.3619 67.8661 68.6016 69.2511 69.3234 69.7756 70.1627 70.7448 72.5082 72.7554 73.3625 74.0989 74.7091 74.9464 75.7342 77.0406 80.4715 82.5983 88.1003 88.9235 89.0429 270.1450 686.0532 688.6623 691.5453 692.0542 693.0799 695.9841 696.8846 698.9457 890.6853 891.3197 899.4455 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700998 -0.396562 -0.400455 -0.406268 -0.821332 0.525595 0.522664 0.460366 0.482729 -0.930617 0.464335 -0.910629 0.477938 0.470094 0.473557 -0.941021 0.458895 -0.852002 0.484288 -0.886573 0.473218 0.475179 -0.873404 0.469685 0.468258 -0.907761 0.461733 0.457093 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2990 9.3966 9.4005 9.4063 8.8213 0.4744 0.4773 0.5396 0.5173 8.9306 0.5357 8.9106 0.5221 0.5299 0.5264 8.9410 0.5411 8.8520 0.5157 8.8866 0.5268 0.5248 8.8734 0.5303 0.5317 8.9078 0.5383 0.5429 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7010 -0.3966 -0.4005 -0.4063 -0.8213 0.5256 0.5227 0.4604 0.4827 -0.9306 0.4643 -0.9106 0.4779 0.4701 0.4736 -0.9410 0.4589 -0.8520 0.4843 -0.8866 0.4732 0.4752 -0.8734 0.4697 0.4683 -0.9078 0.4617 0.4571 3.6740 1.0020 0.9986 0.9955 1.8098 0.7444 0.7475 0.8072 0.7545 1.6414 0.8126 1.6620 0.7996 0.7978 0.7613 1.6092 0.8150 1.7471 0.7507 1.7026 0.7608 0.7932 1.6786 0.7649 0.7774 1.6400 0.8093 0.7824 3.6740 1.0020 0.9986 0.9955 1.8098 0.7444 0.7475 0.8072 0.7545 1.6414 0.8126 1.6620 0.7996 0.7978 0.7613 1.6092 0.8150 1.7471 0.7507 1.7026 0.7608 0.7932 1.6786 0.7649 0.7774 1.6400 0.8093 0.7824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9701 0.9347 0.9376 0.7621 0.4990 0.4915 0.2379 0.2515 0.6943 0.1096 0.7436 0.6480 0.6838 0.1643 0.6006 0.7589 0.1954 0.1120 0.6714 0.1422 0.7490 0.1187 0.7601 0.6681 0.1309 0.7640 0.7464 0.6768 0.7665 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 16 22 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011766244 -934.229496995277 -8.46031 6.65652 -1.80379 19.45184 -17.64487 1.80697 -0.38800 -2.15557 -2.54357 3.60396 9.16054 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.677,-1.7658,.064;.1004,-3.0241,-.0511;2.06,-1.8588,.1879;.3515,-.9911,-1.0499;.1521,-1.1379,1.3236;.6254,-.2578,1.6092;-.8752,-.9491,1.3243;.5172,2.1699,-.6519;-2.1651,-1.0179,-1.9529;-2.2937,-.5939,1.3118;-2.2741,.3732,1.5115;1.2227,1.0205,2.0127;1.3156,1.5495,1.1693;-2.5363,-.6285,.366;2.1221,.8684,2.3241;1.3954,2.3202,-.2602;2.0164,1.7565,-.7663;-2.6714,-.3583,-1.4668;-3.5428,-.3525,-1.8776;-1.3025,2.0465,-1.0699;-1.6685,2.7184,-1.6538;-1.7526,1.2148,-1.3154;3.2201,.6764,-1.5275;2.7825,.3668,-2.3272;3.1913,-.0859,-.9395;-2.0422,2.1011,1.6026;-1.8069,2.2035,.6582;-1.1993,2.1754,2.0623; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 947.5141944537 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 2.006e-02 Time for diagonalization 0.013 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.677,-1.7658,.064;.1004,-3.0241,-.0511;2.06,-1.8588,.1879;.3515,-.9911,-1.0499;.1521,-1.1379,1.3236;.6254,-.2578,1.6092;-.8752,-.9491,1.3243;.5172,2.1699,-.6519;-2.1651,-1.0179,-1.9529;-2.2937,-.5939,1.3118;-2.2741,.3732,1.5115;1.2227,1.0205,2.0127;1.3156,1.5495,1.1693;-2.5363,-.6285,.366;2.1221,.8684,2.3241;1.3954,2.3202,-.2602;2.0164,1.7565,-.7663;-2.6714,-.3583,-1.4668;-3.5428,-.3525,-1.8776;-1.3025,2.0465,-1.0699;-1.6685,2.7184,-1.6538;-1.7526,1.2148,-1.3154;3.2201,.6764,-1.5275;2.7825,.3668,-2.3272;3.1913,-.0859,-.9395;-2.0422,2.1011,1.6026;-1.8069,2.2035,.6582;-1.1993,2.1754,2.0623; 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 2003 GEPOL Volume 1280.2196 GEPOL Surface-area 955.6315 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -934.31109588 947.51419445 -1881.82529034 -3183.37301960 1301.54772927 -0.08312864 -1862.82231968 928.51122379 2.00624642 56.000120360451 56.000120360451 112.000240720902 -59.250648266847 -5.080728635248 -64.331376902094 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6443 -681.5451 -681.5201 -531.0405 -530.8576 -530.5032 -530.5021 -530.4883 -530.3518 -530.1844 -529.9823 -192.1667 -35.6204 -34.3416 -34.2482 -31.3638 -30.8443 -30.5776 -30.4407 -30.4168 -30.1851 -29.8872 -29.6876 -17.5979 -17.1816 -16.5024 -16.2934 -16.2535 -16.1217 -16.0694 -16.0039 -15.9108 -15.8267 -15.2174 -14.9622 -13.6209 -13.2697 -13.0250 -12.9418 -12.8028 -12.5825 -12.4342 -12.3829 -12.1744 -12.0640 -11.8918 -11.6473 -11.4703 -11.2675 -10.6253 -10.4013 -10.3432 -10.2736 -10.2169 -10.0313 -9.9282 2.6539 3.4711 3.9963 4.5376 5.2617 5.8270 5.9205 6.2126 6.4574 7.0880 7.6023 7.8606 8.0156 8.4347 8.6119 9.1040 9.3829 9.4879 10.2535 10.5749 11.4652 13.0538 13.9243 15.0540 21.7260 22.3609 22.9168 23.2197 23.3679 23.4292 23.8140 24.2300 24.5120 25.0978 25.3515 25.5409 25.8655 26.4121 26.5555 26.9737 27.3327 27.5286 27.7447 28.2290 28.5586 29.0267 29.2592 29.7357 29.8165 30.1243 30.3619 30.7266 31.0861 31.3145 31.5949 31.8204 32.1242 32.3541 32.5987 33.0080 33.1713 33.3299 33.4185 33.8609 34.1271 34.3060 35.0335 35.0472 35.1910 35.6880 36.4095 36.6550 36.7163 37.0660 37.7307 37.9553 38.0385 38.6727 40.4714 41.1295 42.0388 45.1198 45.9520 46.1728 46.6304 47.5580 47.7205 47.8208 47.9000 47.9462 48.0721 48.1319 48.2470 48.3425 48.4132 48.4282 48.5093 48.5975 48.7056 48.7602 48.8124 48.8633 48.9721 49.1483 49.2680 49.3131 49.8826 50.7444 51.4892 52.1055 52.4952 52.6035 52.9784 53.6758 54.0668 54.6226 55.1636 55.9613 57.3828 60.5284 65.0911 65.2588 66.8766 67.4182 67.9102 68.5849 69.3024 69.3808 69.8394 70.2203 70.7392 72.5393 72.8449 73.3288 74.0916 74.6575 74.9716 75.7012 77.0250 80.4648 82.6572 88.1529 89.0086 89.0726 270.2295 686.0647 688.6927 691.5524 692.0727 693.0771 695.9910 696.8849 698.9474 890.7213 891.3597 899.4897 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697611 -0.394914 -0.400102 -0.405325 -0.820761 0.525553 0.522584 0.460475 0.482623 -0.930687 0.464357 -0.910358 0.477814 0.470335 0.473518 -0.940769 0.458947 -0.851564 0.484055 -0.886812 0.473426 0.475199 -0.873714 0.469486 0.468013 -0.907724 0.461842 0.456893 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3024 9.3949 9.4001 9.4053 8.8208 0.4744 0.4774 0.5395 0.5174 8.9307 0.5356 8.9104 0.5222 0.5297 0.5265 8.9408 0.5411 8.8516 0.5159 8.8868 0.5266 0.5248 8.8737 0.5305 0.5320 8.9077 0.5382 0.5431 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.3949 -0.4001 -0.4053 -0.8208 0.5256 0.5226 0.4605 0.4826 -0.9307 0.4644 -0.9104 0.4778 0.4703 0.4735 -0.9408 0.4589 -0.8516 0.4841 -0.8868 0.4734 0.4752 -0.8737 0.4695 0.4680 -0.9077 0.4618 0.4569 3.6784 1.0038 0.9992 0.9964 1.8103 0.7444 0.7476 0.8072 0.7546 1.6416 0.8126 1.6625 0.7995 0.7976 0.7613 1.6095 0.8148 1.7478 0.7508 1.7022 0.7606 0.7933 1.6782 0.7651 0.7781 1.6400 0.8090 0.7826 3.6784 1.0038 0.9992 0.9964 1.8103 0.7444 0.7476 0.8072 0.7546 1.6416 0.8126 1.6625 0.7995 0.7976 0.7613 1.6095 0.8148 1.7478 0.7508 1.7022 0.7606 0.7933 1.6782 0.7651 0.7781 1.6400 0.8090 0.7826 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9724 0.9339 0.9387 0.7633 0.4989 0.4911 0.2381 0.2519 0.6941 0.1097 0.7439 0.6480 0.6836 0.1642 0.6007 0.7590 0.1955 0.1120 0.6717 0.1417 0.7492 0.1187 0.7598 0.6679 0.1308 0.7642 0.7459 0.6767 0.7667 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 16 22 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011776320 -934.229560806777 -8.49063 6.68415 -1.80648 19.38839 -17.58949 1.79890 -0.35455 -2.16856 -2.52311 3.58685 9.11705 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6839,-1.7549,.0592;.1269,-3.0195,-.0587;2.0683,-1.8297,.1803;.346,-.9831,-1.0511;.152,-1.1369,1.3188;.624,-.2575,1.6107;-.8761,-.9488,1.3196;.5185,2.1676,-.6494;-2.1737,-1.0178,-1.9569;-2.2944,-.5933,1.3115;-2.2725,.3747,1.5074;1.2182,1.0194,2.0187;1.3105,1.5479,1.1743;-2.5387,-.6297,.3667;2.1176,.8652,2.3279;1.3978,2.3142,-.2571;2.0156,1.7478,-.7639;-2.6749,-.3623,-1.4618;-3.5442,-.346,-1.8732;-1.302,2.0448,-1.0721;-1.67,2.7151,-1.6571;-1.7536,1.2105,-1.3088;3.2198,.6631,-1.5255;2.7749,.3579,-2.3226;3.1872,-.0992,-.9386;-2.0402,2.1023,1.6002;-1.8019,2.2054,.6564;-1.1999,2.1824,2.0623; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 948.4205226754 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 2.003e-02 Time for diagonalization 0.013 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 0.024 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6839,-1.7549,.0592;.1269,-3.0195,-.0587;2.0683,-1.8297,.1803;.346,-.9831,-1.0511;.152,-1.1369,1.3188;.624,-.2575,1.6107;-.8761,-.9488,1.3196;.5185,2.1676,-.6494;-2.1737,-1.0178,-1.9569;-2.2944,-.5933,1.3115;-2.2725,.3747,1.5074;1.2182,1.0194,2.0187;1.3105,1.5479,1.1743;-2.5387,-.6297,.3667;2.1176,.8652,2.3279;1.3978,2.3142,-.2571;2.0156,1.7478,-.7639;-2.6749,-.3623,-1.4618;-3.5442,-.346,-1.8732;-1.302,2.0448,-1.0721;-1.67,2.7151,-1.6571;-1.7536,1.2105,-1.3088;3.2198,.6631,-1.5255;2.7749,.3579,-2.3226;3.1872,-.0992,-.9386;-2.0402,2.1023,1.6002;-1.8019,2.2054,.6564;-1.1999,2.1824,2.0623; 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 1996 GEPOL Volume 1278.4630 GEPOL Surface-area 953.3541 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31143162 948.42052268 -1882.73195430 -3185.17072032 1302.43876603 -0.08300855 -1862.83551665 928.52408503 2.00623284 56.000123815399 56.000123815399 112.000247630799 -59.252125243713 -5.081036016644 -64.333161260357 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6511 -681.5422 -681.5196 -531.0364 -530.8567 -530.5048 -530.4938 -530.4896 -530.3520 -530.1832 -529.9907 -192.1530 -35.6352 -34.3503 -34.2565 -31.3641 -30.8587 -30.5768 -30.4434 -30.4163 -30.1838 -29.8906 -29.6908 -17.6048 -17.1785 -16.5093 -16.3010 -16.2565 -16.1197 -16.0743 -16.0034 -15.9174 -15.8244 -15.2280 -14.9702 -13.6280 -13.2799 -13.0236 -12.9547 -12.8092 -12.5823 -12.4366 -12.3837 -12.1771 -12.0677 -11.8929 -11.6472 -11.4719 -11.2638 -10.6301 -10.4011 -10.3416 -10.2721 -10.2181 -10.0334 -9.9313 2.6585 3.4867 4.0069 4.5370 5.2654 5.8384 5.9336 6.2280 6.4558 7.1043 7.6099 7.8685 8.0258 8.4439 8.6116 9.1144 9.3668 9.4802 10.2402 10.5780 11.4986 13.0811 13.9362 15.0840 21.7152 22.3559 22.9374 23.2175 23.3735 23.4263 23.8127 24.2325 24.5092 25.0986 25.3474 25.5385 25.8624 26.4215 26.5502 27.0048 27.3450 27.5367 27.7468 28.2417 28.5690 29.0431 29.2605 29.7426 29.8155 30.1306 30.3681 30.7233 31.0858 31.3186 31.5856 31.8204 32.1293 32.3550 32.5840 33.0098 33.1767 33.3364 33.4196 33.8588 34.1369 34.3141 35.0421 35.0482 35.1931 35.7028 36.4347 36.6809 36.7381 37.0806 37.7512 37.9803 38.0328 38.6750 40.6042 41.1989 42.0320 45.1527 45.9866 46.2132 46.6515 47.5403 47.7331 47.8165 47.9130 47.9425 48.0666 48.1333 48.2463 48.3466 48.4160 48.4285 48.5121 48.6051 48.7066 48.7674 48.8096 48.8856 49.0123 49.1585 49.2864 49.3133 49.8902 50.7638 51.4958 52.1048 52.5074 52.5992 52.9772 53.7104 54.0880 54.6253 55.1751 55.9540 57.4119 60.6016 65.1274 65.3268 66.8931 67.4818 67.9367 68.5663 69.3470 69.3878 69.8699 70.2696 70.7020 72.5591 72.8955 73.3271 74.0635 74.6303 74.9953 75.6952 77.0298 80.4660 82.7110 88.2008 89.0666 89.1067 270.3008 686.0709 688.7375 691.5636 692.0765 693.0865 695.9935 696.8879 698.9560 890.7428 891.3823 899.5234 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.694816 -0.393137 -0.400221 -0.404334 -0.820215 0.525539 0.522519 0.460520 0.482680 -0.930818 0.464299 -0.910115 0.477897 0.470652 0.473564 -0.940286 0.458838 -0.851350 0.483975 -0.887037 0.473529 0.475203 -0.874537 0.469191 0.467740 -0.907756 0.461855 0.456989 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3052 9.3931 9.4002 9.4043 8.8202 0.4745 0.4775 0.5395 0.5173 8.9308 0.5357 8.9101 0.5221 0.5293 0.5264 8.9403 0.5412 8.8513 0.5160 8.8870 0.5265 0.5248 8.8745 0.5308 0.5323 8.9078 0.5381 0.5430 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6948 -0.3931 -0.4002 -0.4043 -0.8202 0.5255 0.5225 0.4605 0.4827 -0.9308 0.4643 -0.9101 0.4779 0.4707 0.4736 -0.9403 0.4588 -0.8513 0.4840 -0.8870 0.4735 0.4752 -0.8745 0.4692 0.4677 -0.9078 0.4619 0.4570 3.6819 1.0059 0.9995 0.9974 1.8107 0.7442 0.7477 0.8071 0.7544 1.6417 0.8127 1.6631 0.7994 0.7973 0.7612 1.6102 0.8149 1.7484 0.7508 1.7018 0.7606 0.7933 1.6772 0.7654 0.7794 1.6400 0.8089 0.7825 3.6819 1.0059 0.9995 0.9974 1.8107 0.7442 0.7477 0.8071 0.7544 1.6417 0.8127 1.6631 0.7994 0.7973 0.7612 1.6102 0.8149 1.7484 0.7508 1.7018 0.7606 0.7933 1.6772 0.7654 0.7794 1.6400 0.8089 0.7825 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9750 0.9311 0.9399 0.7648 0.4983 0.4906 0.2386 0.2524 0.6942 0.1094 0.7440 0.6481 0.6832 0.1643 0.6006 0.7589 0.1953 0.1123 0.6721 0.1414 0.7493 0.1187 0.7596 0.6677 0.1309 0.7645 0.7443 0.6766 0.7667 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 16 22 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011798458 -934.229600388875 -8.58203 6.73402 -1.84800 19.28600 -17.49132 1.79468 -0.30835 -2.20526 -2.51360 3.59919 9.14843 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7015,-1.7321,.048;.1858,-3.0125,-.0769;2.0901,-1.7659,.1676;.3411,-.9656,-1.0572;.1532,-1.1342,1.3086;.6209,-.2559,1.6143;-.876,-.9483,1.3084;.5205,2.1559,-.6445;-2.1938,-1.0176,-1.9639;-2.2931,-.5911,1.3113;-2.2677,.3776,1.5039;1.209,1.0182,2.0304;1.3083,1.5428,1.1837;-2.5441,-.6293,.3683;2.1064,.8591,2.3432;1.3999,2.3012,-.2511;2.0159,1.7321,-.7564;-2.6843,-.3666,-1.4526;-3.5529,-.3288,-1.8635;-1.3014,2.0395,-1.0761;-1.6712,2.7076,-1.6626;-1.755,1.203,-1.3022;3.2162,.6329,-1.5207;2.7602,.3377,-2.3153;3.1681,-.1292,-.9343;-2.039,2.1059,1.5947;-1.7972,2.2084,.6516;-1.2019,2.195,2.0606; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 950.0352945608 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 2.001e-02 Time for diagonalization 0.014 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7015,-1.7321,.048;.1858,-3.0125,-.0769;2.0901,-1.7659,.1676;.3411,-.9656,-1.0572;.1532,-1.1342,1.3086;.6209,-.2559,1.6143;-.876,-.9483,1.3084;.5205,2.1559,-.6445;-2.1938,-1.0176,-1.9639;-2.2931,-.5911,1.3113;-2.2677,.3776,1.5039;1.209,1.0182,2.0304;1.3083,1.5428,1.1837;-2.5441,-.6293,.3683;2.1064,.8591,2.3432;1.3999,2.3012,-.2511;2.0159,1.7321,-.7564;-2.6843,-.3666,-1.4526;-3.5529,-.3288,-1.8635;-1.3014,2.0395,-1.0761;-1.6712,2.7076,-1.6626;-1.755,1.203,-1.3022;3.2162,.6329,-1.5207;2.7602,.3377,-2.3153;3.1681,-.1292,-.9343;-2.039,2.1059,1.5947;-1.7972,2.2084,.6516;-1.2019,2.195,2.0606; 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 1994 GEPOL Volume 1276.0823 GEPOL Surface-area 949.3404 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31209173 950.03529456 -1884.34738629 -3188.38263819 1304.03525190 -0.08266002 -1862.83745432 928.52536260 2.00623217 56.000129830660 56.000129830660 112.000259661319 -59.251954797071 -5.081347248704 -64.333302045774 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6756 -681.5482 -681.5323 -531.0354 -530.8674 -530.5017 -530.5003 -530.4758 -530.3532 -530.1823 -530.0041 -192.1621 -35.6511 -34.3648 -34.2710 -31.3654 -30.8680 -30.5707 -30.4437 -30.4087 -30.1815 -29.8915 -29.6985 -17.6200 -17.1724 -16.5066 -16.3123 -16.2613 -16.1130 -16.0769 -16.0027 -15.9255 -15.8232 -15.2388 -14.9818 -13.6378 -13.2955 -13.0248 -12.9812 -12.8194 -12.5814 -12.4414 -12.3793 -12.1814 -12.0762 -11.8990 -11.6493 -11.4851 -11.2624 -10.6355 -10.4034 -10.3392 -10.2645 -10.2190 -10.0349 -9.9400 2.6648 3.5123 4.0268 4.5368 5.2662 5.8453 5.9458 6.2551 6.4535 7.1213 7.6146 7.8781 8.0463 8.4527 8.6124 9.1276 9.3406 9.4626 10.2168 10.5782 11.5236 13.0910 13.9114 15.0748 21.6978 22.3431 22.9809 23.2039 23.3653 23.4234 23.8124 24.2343 24.4991 25.0840 25.3303 25.5242 25.8557 26.4249 26.5409 27.0313 27.3558 27.5585 27.7530 28.2564 28.5851 29.0733 29.2628 29.7404 29.8304 30.1509 30.3784 30.7443 31.0890 31.3554 31.5734 31.8230 32.1437 32.3539 32.5748 33.0097 33.1991 33.3468 33.4320 33.8560 34.1626 34.3275 35.0310 35.0488 35.1844 35.7247 36.4455 36.7199 36.7801 37.0665 37.7936 37.9594 38.0301 38.6799 40.7704 41.4201 41.9925 45.1740 45.9910 46.1928 46.6652 47.4961 47.7553 47.8164 47.9262 47.9423 48.0656 48.1384 48.2432 48.3503 48.4215 48.4394 48.5138 48.6130 48.7003 48.7721 48.8025 48.9177 49.0338 49.1658 49.2876 49.3469 49.9149 50.7950 51.4971 52.0969 52.5167 52.5666 52.9728 53.7839 54.1118 54.6404 55.1944 55.8938 57.4164 60.6531 65.1269 65.4967 66.7948 67.5351 67.9619 68.5498 69.3721 69.4000 69.8957 70.3052 70.6459 72.5972 72.8863 73.3320 74.0469 74.5675 75.0006 75.6781 77.0481 80.4749 82.7391 88.2204 89.0652 89.1241 270.3254 686.0758 688.8576 691.5787 692.0871 693.0992 695.9997 696.8896 698.9722 890.7163 891.3520 899.5166 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.694704 -0.391481 -0.401935 -0.403118 -0.819808 0.525444 0.522560 0.460642 0.482963 -0.931068 0.464219 -0.909665 0.478188 0.471094 0.473720 -0.939352 0.458595 -0.851172 0.484018 -0.887254 0.473586 0.475159 -0.876983 0.468446 0.467412 -0.907885 0.461903 0.457069 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3053 9.3915 9.4019 9.4031 8.8198 0.4746 0.4774 0.5394 0.5170 8.9311 0.5358 8.9097 0.5218 0.5289 0.5263 8.9394 0.5414 8.8512 0.5160 8.8873 0.5264 0.5248 8.8770 0.5316 0.5326 8.9079 0.5381 0.5429 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6947 -0.3915 -0.4019 -0.4031 -0.8198 0.5254 0.5226 0.4606 0.4830 -0.9311 0.4642 -0.9097 0.4782 0.4711 0.4737 -0.9394 0.4586 -0.8512 0.4840 -0.8873 0.4736 0.4752 -0.8770 0.4684 0.4674 -0.9079 0.4619 0.4571 3.6816 1.0083 0.9988 0.9989 1.8110 0.7440 0.7477 0.8069 0.7540 1.6418 0.8128 1.6641 0.7989 0.7970 0.7611 1.6115 0.8152 1.7491 0.7507 1.7014 0.7606 0.7934 1.6743 0.7662 0.7824 1.6398 0.8089 0.7824 3.6816 1.0083 0.9988 0.9989 1.8110 0.7440 0.7477 0.8069 0.7540 1.6418 0.8128 1.6641 0.7989 0.7970 0.7611 1.6115 0.8152 1.7491 0.7507 1.7014 0.7606 0.7934 1.6743 0.7662 0.7824 1.6398 0.8089 0.7824 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9779 0.9221 0.9413 0.7670 0.4973 0.4895 0.2398 0.2534 0.6944 0.1089 0.7442 0.6480 0.6823 0.1643 0.6005 0.7587 0.1950 0.1128 0.6729 0.1409 0.7493 0.1186 0.7595 0.6675 0.1311 0.7651 0.7397 0.6763 0.7667 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 16 22 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011843806 -934.229612891951 -8.80951 6.86801 -1.94150 19.06301 -17.28757 1.77544 -0.19865 -2.28558 -2.48423 3.61843 9.19731 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7072,-1.7304,.0473;.1945,-3.0123,-.0789;2.0959,-1.7615,.1733;.3504,-.9658,-1.0607;.1546,-1.1333,1.307;.6214,-.2553,1.6146;-.8746,-.9471,1.3052;.5211,2.1546,-.6432;-2.1994,-1.0176,-1.9624;-2.2909,-.5901,1.3101;-2.2673,.3781,1.5054;1.2089,1.0175,2.033;1.304,1.5434,1.1871;-2.5439,-.6271,.3672;2.1075,.8584,2.3425;1.4001,2.2985,-.2492;2.0158,1.7284,-.7537;-2.6881,-.3629,-1.4535;-3.5588,-.3253,-1.8616;-1.3017,2.0383,-1.0758;-1.6696,2.7073,-1.6619;-1.7552,1.2037,-1.3061;3.2141,.6286,-1.5208;2.7599,.3356,-2.3172;3.1589,-.1334,-.934;-2.041,2.1073,1.5945;-1.8017,2.2075,.6507;-1.2024,2.1944,2.0586; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 949.9771256726 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 2.000e-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 0.022 sec Total time needed 0.037 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7072,-1.7304,.0473;.1945,-3.0123,-.0789;2.0959,-1.7615,.1733;.3504,-.9658,-1.0607;.1546,-1.1333,1.307;.6214,-.2553,1.6146;-.8746,-.9471,1.3052;.5211,2.1546,-.6432;-2.1994,-1.0176,-1.9624;-2.2909,-.5901,1.3101;-2.2673,.3781,1.5054;1.2089,1.0175,2.033;1.304,1.5434,1.1871;-2.5439,-.6271,.3672;2.1075,.8584,2.3425;1.4001,2.2985,-.2492;2.0158,1.7284,-.7537;-2.6881,-.3629,-1.4535;-3.5588,-.3253,-1.8616;-1.3017,2.0383,-1.0758;-1.6696,2.7073,-1.6619;-1.7552,1.2037,-1.3061;3.2141,.6286,-1.5208;2.7599,.3356,-2.3172;3.1589,-.1334,-.934;-2.041,2.1073,1.5945;-1.8017,2.2075,.6507;-1.2024,2.1944,2.0586; 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 1994 GEPOL Volume 1276.0227 GEPOL Surface-area 949.5176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31211921 949.97712567 -1884.28924488 -3188.25648276 1303.96723788 -0.08268347 -1862.83428535 928.52216614 2.00623566 56.000130996798 56.000130996798 112.000261993595 -59.251575963591 -5.081311959151 -64.332887922742 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6909 -681.5542 -681.5273 -531.0304 -530.8690 -530.5011 -530.5006 -530.4746 -530.3523 -530.1817 -530.0081 -192.1692 -35.6502 -34.3668 -34.2708 -31.3645 -30.8632 -30.5707 -30.4435 -30.4075 -30.1826 -29.8898 -29.7016 -17.6207 -17.1713 -16.5059 -16.3124 -16.2666 -16.1121 -16.0761 -16.0024 -15.9264 -15.8253 -15.2367 -14.9831 -13.6364 -13.2912 -13.0279 -12.9848 -12.8197 -12.5824 -12.4413 -12.3775 -12.1816 -12.0783 -11.8996 -11.6500 -11.4885 -11.2658 -10.6345 -10.4043 -10.3399 -10.2626 -10.2186 -10.0335 -9.9414 2.6634 3.5113 4.0275 4.5380 5.2661 5.8415 5.9437 6.2567 6.4528 7.1211 7.6144 7.8760 8.0515 8.4551 8.6154 9.1233 9.3445 9.4648 10.2214 10.5807 11.5125 13.0883 13.9087 15.0656 21.6961 22.3426 22.9848 23.2091 23.3629 23.4200 23.8114 24.2372 24.4980 25.0812 25.3297 25.5241 25.8605 26.4223 26.5367 27.0213 27.3545 27.5583 27.7527 28.2504 28.5798 29.0759 29.2638 29.7388 29.8350 30.1574 30.3758 30.7736 31.0904 31.3677 31.5717 31.8251 32.1406 32.3542 32.5776 32.9942 33.1955 33.3438 33.4392 33.8482 34.1625 34.3306 35.0242 35.0596 35.1932 35.7136 36.4382 36.7009 36.7934 37.0587 37.7827 37.9419 38.0232 38.6805 40.7823 41.4567 41.9898 45.1529 45.9840 46.1772 46.6624 47.4920 47.7579 47.8185 47.9305 47.9444 48.0671 48.1372 48.2447 48.3485 48.4214 48.4416 48.5111 48.6094 48.6970 48.7715 48.7990 48.9165 49.0202 49.1656 49.2876 49.3585 49.9240 50.7885 51.4993 52.1082 52.5175 52.5589 52.9708 53.7857 54.1064 54.6459 55.1883 55.8826 57.4005 60.6348 65.1136 65.5193 66.7460 67.5269 67.9520 68.5577 69.3594 69.3885 69.8814 70.2833 70.6415 72.5996 72.8530 73.3481 74.0663 74.5705 74.9870 75.6907 77.0748 80.4992 82.7200 88.2001 89.0513 89.1128 270.2977 686.0774 688.8788 691.5841 692.0855 693.1020 696.0002 696.8901 698.9855 890.6945 891.3414 899.4952 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696028 -0.391583 -0.402641 -0.403221 -0.820026 0.525370 0.522597 0.460652 0.483026 -0.931008 0.464192 -0.909619 0.478266 0.471061 0.473819 -0.939354 0.458551 -0.851147 0.484147 -0.887296 0.473512 0.475191 -0.877341 0.468266 0.467502 -0.907913 0.461846 0.457124 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3040 9.3916 9.4026 9.4032 8.8200 0.4746 0.4774 0.5393 0.5170 8.9310 0.5358 8.9096 0.5217 0.5289 0.5262 8.9394 0.5414 8.8511 0.5159 8.8873 0.5265 0.5248 8.8773 0.5317 0.5325 8.9079 0.5382 0.5429 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6960 -0.3916 -0.4026 -0.4032 -0.8200 0.5254 0.5226 0.4607 0.4830 -0.9310 0.4642 -0.9096 0.4783 0.4711 0.4738 -0.9394 0.4586 -0.8511 0.4841 -0.8873 0.4735 0.4752 -0.8773 0.4683 0.4675 -0.9079 0.4618 0.4571 3.6799 1.0083 0.9980 0.9990 1.8107 0.7440 0.7476 0.8069 0.7539 1.6418 0.8128 1.6642 0.7988 0.7970 0.7611 1.6115 0.8153 1.7491 0.7506 1.7013 0.7607 0.7934 1.6740 0.7664 0.7827 1.6398 0.8090 0.7824 3.6799 1.0083 0.9980 0.9990 1.8107 0.7440 0.7476 0.8069 0.7539 1.6418 0.8128 1.6642 0.7988 0.7970 0.7611 1.6115 0.8153 1.7491 0.7506 1.7013 0.7607 0.7934 1.6740 0.7664 0.7827 1.6398 0.8090 0.7824 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9779 0.9201 0.9414 0.7669 0.4971 0.4893 0.2399 0.2535 0.6945 0.1088 0.7443 0.6481 0.6822 0.1643 0.6005 0.7586 0.1948 0.1130 0.6729 0.1410 0.7491 0.1187 0.7596 0.6676 0.1312 0.7652 0.7388 0.6763 0.7667 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 10 25 11 12 11 14 12 15 13 17 15 16 16 22 17 18 17 21 19 20 19 21 19 26 22 23 22 24 25 26 25 27 -0.011845916 -934.229623998424 -8.88191 6.91370 -1.96821 19.04995 -17.27672 1.77322 -0.19932 -2.28728 -2.48660 3.63336 9.23528 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7072,-1.7304,.0473;.1945,-3.0123,-.0789;2.0959,-1.7615,.1733;.3504,-.9658,-1.0607;.1546,-1.1333,1.307;.6214,-.2553,1.6146;-.8746,-.9471,1.3052;.5211,2.1546,-.6432;-2.1994,-1.0176,-1.9624;-2.2909,-.5901,1.3101;-2.2673,.3781,1.5054;1.2089,1.0175,2.033;1.304,1.5434,1.1871;-2.5439,-.6271,.3672;2.1075,.8584,2.3425;1.4001,2.2985,-.2492;2.0158,1.7284,-.7537;-2.6881,-.3629,-1.4535;-3.5588,-.3253,-1.8616;-1.3017,2.0383,-1.0758;-1.6696,2.7073,-1.6619;-1.7552,1.2037,-1.3061;3.2141,.6286,-1.5208;2.7599,.3356,-2.3172;3.1589,-.1334,-.934;-2.041,2.1073,1.5945;-1.8017,2.2075,.6507;-1.2024,2.1944,2.0586; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 949.9771256726 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 2.000e-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 0.018 sec Total time needed 0.034 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7072,-1.7304,.0473;.1945,-3.0123,-.0789;2.0959,-1.7615,.1733;.3504,-.9658,-1.0607;.1546,-1.1333,1.307;.6214,-.2553,1.6146;-.8746,-.9471,1.3052;.5211,2.1546,-.6432;-2.1994,-1.0176,-1.9624;-2.2909,-.5901,1.3101;-2.2673,.3781,1.5054;1.2089,1.0175,2.033;1.304,1.5434,1.1871;-2.5439,-.6271,.3672;2.1075,.8584,2.3425;1.4001,2.2985,-.2492;2.0158,1.7284,-.7537;-2.6881,-.3629,-1.4535;-3.5588,-.3253,-1.8616;-1.3017,2.0383,-1.0758;-1.6696,2.7073,-1.6619;-1.7552,1.2037,-1.3061;3.2141,.6286,-1.5208;2.7599,.3356,-2.3172;3.1589,-.1334,-.934;-2.041,2.1073,1.5945;-1.8017,2.2075,.6507;-1.2024,2.1944,2.0586; 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 1994 GEPOL Volume 1276.0227 GEPOL Surface-area 949.5176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31214482 949.97712567 -1884.28927050 -3188.25676832 1303.96749783 -0.08268880 -1862.83437311 928.52222829 2.00623563 56.000130994951 56.000130994951 112.000261989901 -59.251554406479 -5.081310706748 -64.332865113226 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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