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:.8368,-1.7545,-1.1151;2.1976,-1.6999,-1.386;.3128,-2.9861,-1.4694;.6095,-1.5028,.2408;.1676,-.7034,-1.961;-.8735,-.7314,-2.0333;.4307,.264,-1.7327;-.9233,2.3619,1.2074;3.3113,.4096,-.456;-1.3235,-1.2784,1.7509;.794,1.6745,-1.3391;1.6575,1.5688,-.8397;-2.3186,-.6436,-2.1727;-2.6433,-.1486,-1.3781;1.0026,2.1858,-2.1297;-2.6901,-1.5274,-2.0965;3.0142,1.2262,-.0413;2.733,.9597,.869;-1.2625,2.6652,.342;-.561,2.4087,-.2835;-1.9309,-.6678,2.1817;-2.4168,-.2514,1.4413;-3.02,.6917,.0284;-2.4142,1.477,.1068;-3.9165,1.0394,.0818;-.3108,1.4352,2.6411;-.5149,1.8201,3.5;-.8986,.6448,2.5532;2.2442,.5111,2.4264;2.1475,-.4455,2.3657;1.3253,.8462,2.5323; 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 1081.3350254643 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 2.050e-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 0.017 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" 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:.8368,-1.7545,-1.1151;2.1976,-1.6999,-1.386;.3128,-2.9861,-1.4694;.6095,-1.5028,.2408;.1676,-.7034,-1.961;-.8735,-.7314,-2.0333;.4307,.264,-1.7327;-.9233,2.3619,1.2074;3.3113,.4096,-.456;-1.3235,-1.2784,1.7509;.794,1.6745,-1.3391;1.6575,1.5688,-.8397;-2.3186,-.6436,-2.1727;-2.6433,-.1486,-1.3781;1.0026,2.1858,-2.1297;-2.6901,-1.5274,-2.0965;3.0142,1.2262,-.0413;2.733,.9597,.869;-1.2625,2.6652,.342;-.561,2.4087,-.2835;-1.9309,-.6678,2.1817;-2.4168,-.2514,1.4413;-3.02,.6917,.0284;-2.4142,1.477,.1068;-3.9165,1.0394,.0818;-.3108,1.4352,2.6411;-.5149,1.8201,3.5;-.8986,.6448,2.5532;2.2442,.5111,2.4264;2.1475,-.4455,2.3657;1.3253,.8462,2.5323; 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 2203 GEPOL Volume 1379.6269 GEPOL Surface-area 1018.4403 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60864939 1081.33502546 -2091.94367486 -3555.14086053 1463.19718567 -0.08004720 -2014.92954382 1004.32089443 2.00626070 61.000139461830 61.000139461830 122.000278923659 -64.264497448207 -5.533326824347 -69.797824272554 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 -681.6261 -681.6060 -681.5924 -531.1562 -530.7159 -530.6018 -530.4857 -530.4501 -530.2236 -530.2057 -530.1266 -529.9638 -192.2300 -35.6666 -34.3635 -34.3174 -31.4797 -30.7360 -30.6992 -30.4487 -30.3101 -30.0869 -30.0567 -29.7526 -29.6532 -17.7015 -17.3078 -16.4593 -16.4135 -16.2821 -16.1767 -16.0675 -15.9953 -15.9355 -15.8651 -15.7760 -15.2892 -15.0079 -13.6589 -13.5288 -13.0967 -12.9739 -12.8609 -12.7143 -12.5306 -12.3665 -12.1729 -12.1595 -12.0569 -11.8242 -11.5456 -11.5004 -11.2522 -10.5902 -10.4335 -10.3171 -10.2667 -10.1209 -10.0844 -9.9846 -9.9220 2.7349 3.7150 3.9723 4.4740 4.8762 5.0263 5.4958 6.4253 6.6543 7.0960 7.5297 7.6635 8.1742 8.2776 8.6473 8.7541 9.1800 9.6099 9.6344 9.8851 10.2357 10.5722 11.3478 12.9502 13.8826 14.9358 21.5045 22.1477 22.6780 22.8838 23.3027 23.6385 24.0231 24.1456 24.3774 24.6614 24.8329 25.1455 25.3885 25.6693 26.0955 26.3869 26.6605 26.8016 27.3934 27.5397 27.9290 28.1458 28.5227 28.6754 29.2945 29.7113 29.8373 30.3880 30.7344 30.9936 31.1340 31.3978 31.6912 31.7678 31.9333 32.1547 32.3775 32.5758 32.6714 32.9586 33.1257 33.3846 33.4578 33.6904 33.9262 34.1516 34.2550 34.7337 35.2747 35.5436 35.9560 36.4080 36.7506 37.1277 37.3484 37.6967 38.8080 39.1119 39.7100 40.2206 41.1980 42.0790 45.1740 45.9275 46.2920 46.9744 47.4841 47.7066 47.8669 47.9529 48.0112 48.0300 48.1537 48.2171 48.2659 48.3018 48.3228 48.3694 48.4135 48.4928 48.5634 48.6122 48.7250 48.7662 48.8324 49.0309 49.0430 49.2095 49.3388 49.6522 50.0891 50.8467 51.4484 52.2464 52.3934 52.8016 53.0893 53.3016 53.7760 53.9465 53.9932 54.6176 55.2060 57.0847 60.1945 66.8024 67.1254 67.6571 68.0258 68.6948 69.0412 69.4865 69.4933 69.6052 69.8605 70.0069 70.1964 73.8777 74.2783 74.4755 74.6690 74.8048 75.5081 75.6898 76.3231 76.8520 80.2760 82.2615 88.0079 88.9013 89.0129 270.2434 687.1214 689.1020 691.0139 693.4564 694.6736 695.2100 696.4290 696.5136 698.5645 890.4628 891.2991 899.2748 -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 0.701813 -0.395786 -0.392252 -0.402212 -0.819148 0.529289 0.528409 0.457020 0.461593 0.457682 -0.897557 0.488091 -0.903973 0.483379 0.481253 0.477041 -0.915651 0.467920 -0.937154 0.460082 -0.908425 0.464268 -0.897830 0.474384 0.474502 -0.893654 0.472511 0.471261 -0.912997 0.458694 0.467446 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 4.2982 9.3958 9.3923 9.4022 8.8191 0.4707 0.4716 0.5430 0.5384 0.5423 8.8976 0.5119 8.9040 0.5166 0.5187 0.5230 8.9157 0.5321 8.9372 0.5399 8.9084 0.5357 8.8978 0.5256 0.5255 8.8937 0.5275 0.5287 8.9130 0.5413 0.5326 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 0.7018 -0.3958 -0.3923 -0.4022 -0.8191 0.5293 0.5284 0.4570 0.4616 0.4577 -0.8976 0.4881 -0.9040 0.4834 0.4813 0.4770 -0.9157 0.4679 -0.9372 0.4601 -0.9084 0.4643 -0.8978 0.4744 0.4745 -0.8937 0.4725 0.4713 -0.9130 0.4587 0.4674 3.6697 1.0021 1.0064 1.0019 1.8152 0.7397 0.7403 0.8133 0.7793 0.7849 1.7135 0.7861 1.6710 0.7905 0.7535 0.7581 1.6391 0.8082 1.6149 0.8060 1.6413 0.8065 1.6996 0.8011 0.7600 1.7008 0.7615 0.8030 1.6352 0.7772 0.8051 3.6697 1.0021 1.0064 1.0019 1.8152 0.7397 0.7403 0.8133 0.7793 0.7849 1.7135 0.7861 1.6710 0.7905 0.7535 0.7581 1.6391 0.8082 1.6149 0.8060 1.6413 0.8065 1.6996 0.8011 0.7600 1.7008 0.7615 0.8030 1.6352 0.7772 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9514 0.9722 0.9330 0.7518 0.4908 0.5181 0.2426 0.2169 0.6847 0.1288 0.7595 0.7610 0.5880 0.7508 0.1083 0.1942 0.6287 0.7568 0.1589 0.6386 0.1697 0.6985 0.1877 0.6756 0.1711 0.1308 0.6098 0.7579 0.7602 0.6277 0.1430 0.7701 0.6615 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013033408 -1010.515521386624 -10.88115 8.21862 -2.66253 19.55250 -17.91222 1.64028 9.73984 -9.25618 0.48366 3.16442 8.04331 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:.8365,-1.7544,-1.1164;2.1994,-1.6973,-1.3821;.3128,-2.9837,-1.4803;.6047,-1.511,.2396;.1673,-.7007,-1.9586;-.8735,-.7298,-2.0312;.43,.2664,-1.731;-.9203,2.3622,1.206;3.3058,.4097,-.4536;-1.3217,-1.274,1.7485;.7943,1.6775,-1.3415;1.655,1.5702,-.8376;-2.32,-.65,-2.1699;-2.6438,-.1501,-1.3782;1.0071,2.1894,-2.1305;-2.6872,-1.5367,-2.0837;3.0134,1.229,-.0408;2.7392,.9657,.8728;-1.2611,2.663,.3404;-.5572,2.4112,-.2843;-1.9301,-.6663,2.1816;-2.4176,-.2488,1.4427;-3.0182,.69,.0272;-2.4115,1.4746,.105;-3.9144,1.0385,.0804;-.3093,1.4354,2.6427;-.5132,1.8224,3.5005;-.9014,.648,2.5563;2.2413,.5028,2.425;2.1328,-.4511,2.3552;1.327,.8471,2.5302; 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 1081.4137991385 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 2.051e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.040 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:.8365,-1.7544,-1.1164;2.1994,-1.6973,-1.3821;.3128,-2.9837,-1.4803;.6047,-1.511,.2396;.1673,-.7007,-1.9586;-.8735,-.7298,-2.0312;.43,.2664,-1.731;-.9203,2.3622,1.206;3.3058,.4097,-.4536;-1.3217,-1.274,1.7485;.7943,1.6775,-1.3415;1.655,1.5702,-.8376;-2.32,-.65,-2.1699;-2.6438,-.1501,-1.3782;1.0071,2.1894,-2.1305;-2.6872,-1.5367,-2.0837;3.0134,1.229,-.0408;2.7392,.9657,.8728;-1.2611,2.663,.3404;-.5572,2.4112,-.2843;-1.9301,-.6663,2.1816;-2.4176,-.2488,1.4427;-3.0182,.69,.0272;-2.4115,1.4746,.105;-3.9144,1.0385,.0804;-.3093,1.4354,2.6427;-.5132,1.8224,3.5005;-.9014,.648,2.5563;2.2413,.5028,2.425;2.1328,-.4511,2.3552;1.327,.8471,2.5302; 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 2204 GEPOL Volume 1379.7151 GEPOL Surface-area 1017.9414 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60878440 1081.41379914 -2092.02258354 -3555.27485297 1463.25226944 -0.07985539 -2014.92926437 1004.32047998 2.00626125 61.000132976194 61.000132976194 122.000265952388 -64.264475575438 -5.533325568413 -69.797801143851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-16.0707 -15.9919 -15.9381 -15.8648 -15.7753 -15.2908 -15.0098 -13.6578 -13.5313 -13.1022 -12.9757 -12.8660 -12.7127 -12.5340 -12.3697 -12.1756 -12.1622 -12.0572 -11.8259 -11.5454 -11.5039 -11.2525 -10.5912 -10.4316 -10.3178 -10.2653 -10.1207 -10.0862 -9.9807 -9.9225 2.7338 3.7142 3.9739 4.4689 4.8728 5.0308 5.5102 6.4250 6.6522 7.0900 7.5301 7.6580 8.1844 8.2850 8.6508 8.7552 9.1797 9.6179 9.6388 9.8860 10.2366 10.5767 11.3502 12.9393 13.8800 14.9236 21.4967 22.1403 22.6713 22.8829 23.2976 23.6371 24.0248 24.1422 24.3776 24.6666 24.8285 25.1428 25.3807 25.6556 26.0928 26.3834 26.6802 26.8041 27.3951 27.5377 27.9342 28.1443 28.5304 28.6938 29.2895 29.7184 29.8418 30.3838 30.7205 31.0029 31.1360 31.3994 31.7038 31.7469 31.9321 32.1560 32.3804 32.5683 32.6749 32.9679 33.1360 33.3880 33.4383 33.6864 33.9293 34.1545 34.2625 34.7428 35.2610 35.5531 35.9710 36.4016 36.7566 37.1299 37.3843 37.7004 38.8435 39.1065 39.7195 40.2583 41.2099 42.0802 45.1817 45.9269 46.2736 46.9804 47.4840 47.7088 47.8666 47.9523 48.0074 48.0317 48.1540 48.2139 48.2671 48.2930 48.3206 48.3738 48.4041 48.4907 48.5680 48.6046 48.7213 48.7595 48.8381 49.0145 49.0371 49.2036 49.3408 49.6438 50.0953 50.8461 51.4498 52.2652 52.3881 52.7989 53.0973 53.3027 53.7765 53.9415 53.9947 54.6214 55.1987 57.0640 60.1914 66.7907 67.1169 67.6366 68.0023 68.6566 69.0287 69.4856 69.4948 69.6013 69.8541 69.9898 70.1833 73.9003 74.3031 74.5119 74.6594 74.8094 75.5310 75.7019 76.3368 76.8627 80.2909 82.2559 88.0073 88.9075 88.9824 270.2372 687.1301 689.1068 691.0167 693.4578 694.6751 695.2068 696.4319 696.5023 698.5664 890.4609 891.2769 899.2646 -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 0.702535 -0.396582 -0.392547 -0.401478 -0.818972 0.529231 0.528534 0.456912 0.461505 0.457538 -0.897583 0.488063 -0.904130 0.483428 0.481320 0.477075 -0.915501 0.467884 -0.937109 0.460228 -0.908529 0.464292 -0.897855 0.474523 0.474520 -0.893740 0.472350 0.471144 -0.912894 0.458468 0.467370 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 4.2975 9.3966 9.3925 9.4015 8.8190 0.4708 0.4715 0.5431 0.5385 0.5425 8.8976 0.5119 8.9041 0.5166 0.5187 0.5229 8.9155 0.5321 8.9371 0.5398 8.9085 0.5357 8.8979 0.5255 0.5255 8.8937 0.5276 0.5289 8.9129 0.5415 0.5326 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 0.7025 -0.3966 -0.3925 -0.4015 -0.8190 0.5292 0.5285 0.4569 0.4615 0.4575 -0.8976 0.4881 -0.9041 0.4834 0.4813 0.4771 -0.9155 0.4679 -0.9371 0.4602 -0.9085 0.4643 -0.8979 0.4745 0.4745 -0.8937 0.4724 0.4711 -0.9129 0.4585 0.4674 3.6687 1.0013 1.0059 1.0030 1.8153 0.7398 0.7402 0.8133 0.7795 0.7852 1.7135 0.7862 1.6709 0.7904 0.7535 0.7582 1.6396 0.8082 1.6150 0.8059 1.6411 0.8065 1.6998 0.8009 0.7600 1.7005 0.7616 0.8030 1.6353 0.7775 0.8053 3.6687 1.0013 1.0059 1.0030 1.8153 0.7398 0.7402 0.8133 0.7795 0.7852 1.7135 0.7862 1.6709 0.7904 0.7535 0.7582 1.6396 0.8082 1.6150 0.8059 1.6411 0.8065 1.6998 0.8009 0.7600 1.7005 0.7616 0.8030 1.6353 0.7775 0.8053 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9500 0.9717 0.9336 0.7519 0.4908 0.5181 0.2427 0.2168 0.6850 0.1286 0.7594 0.7609 0.5880 0.7508 0.1086 0.1942 0.6285 0.7567 0.1591 0.6392 0.1693 0.6982 0.1878 0.6754 0.1711 0.1310 0.6096 0.7579 0.7603 0.6279 0.1428 0.7701 0.6620 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013039039 -1010.515611824946 -10.87249 8.21462 -2.65787 19.57712 -17.90775 1.66937 9.76509 -9.27262 0.49246 3.17704 8.07539 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:.8341,-1.7544,-1.1236;2.2029,-1.6847,-1.3713;.3179,-2.9774,-1.5239;.5873,-1.5433,.2338;.166,-.6896,-1.951;-.8737,-.7245,-2.0247;.4277,.277,-1.7258;-.9129,2.3636,1.199;3.2932,.4191,-.4489;-1.3151,-1.2559,1.7491;.8001,1.6897,-1.3466;1.6571,1.579,-.838;-2.325,-.674,-2.1568;-2.6458,-.1665,-1.3686;1.0188,2.2035,-2.1326;-2.67,-1.5706,-2.0403;3.0117,1.2396,-.0302;2.734,.9656,.8785;-1.2547,2.659,.3324;-.5465,2.4141,-.2904;-1.9287,-.655,2.184;-2.4184,-.2392,1.445;-3.0112,.6876,.0243;-2.4012,1.4703,.0986;-3.9063,1.0391,.0751;-.3061,1.4446,2.6479;-.5119,1.8325,3.5045;-.8996,.6574,2.5649;2.2292,.473,2.4229;2.0855,-.4729,2.3166;1.3276,.8427,2.5297; 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 1081.4233761226 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.015 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:.8341,-1.7544,-1.1236;2.2029,-1.6847,-1.3713;.3179,-2.9774,-1.5239;.5873,-1.5433,.2338;.166,-.6896,-1.951;-.8737,-.7245,-2.0247;.4277,.277,-1.7258;-.9129,2.3636,1.199;3.2932,.4191,-.4489;-1.3151,-1.2559,1.7491;.8001,1.6897,-1.3466;1.6571,1.579,-.838;-2.325,-.674,-2.1568;-2.6458,-.1665,-1.3686;1.0188,2.2035,-2.1326;-2.67,-1.5706,-2.0403;3.0117,1.2396,-.0302;2.734,.9656,.8785;-1.2547,2.659,.3324;-.5465,2.4141,-.2904;-1.9287,-.655,2.184;-2.4184,-.2392,1.445;-3.0112,.6876,.0243;-2.4012,1.4703,.0986;-3.9063,1.0391,.0751;-.3061,1.4446,2.6479;-.5119,1.8325,3.5045;-.8996,.6574,2.5649;2.2292,.473,2.4229;2.0855,-.4729,2.3166;1.3276,.8427,2.5297; 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 2199 GEPOL Volume 1380.0321 GEPOL Surface-area 1016.5932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60903204 1081.42337612 -2092.03240817 -3555.17827221 1463.14586405 -0.07995107 -2014.92303233 1004.31400028 2.00626799 61.000110732259 61.000110732259 122.000221464517 -64.263561478679 -5.533235877608 -69.796797356288 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 -681.6639 -681.6080 -681.5895 -531.1807 -530.7211 -530.5938 -530.4894 -530.4281 -530.2177 -530.2057 -530.1352 -529.9686 -192.2563 -35.6636 -34.3585 -34.3318 -31.4942 -30.7297 -30.7044 -30.4482 -30.3105 -30.0853 -30.0535 -29.7703 -29.6555 -17.7170 -17.3440 -16.4279 -16.4117 -16.2686 -16.1637 -16.0775 -15.9757 -15.9285 -15.8598 -15.7772 -15.2927 -15.0093 -13.6521 -13.5370 -13.1077 -12.9813 -12.8736 -12.7088 -12.5438 -12.3800 -12.1845 -12.1724 -12.0634 -11.8321 -11.5525 -11.5121 -11.2593 -10.5978 -10.4221 -10.3176 -10.2650 -10.1189 -10.0841 -9.9873 -9.9250 2.7243 3.7104 3.9712 4.4498 4.8634 5.0443 5.5435 6.4276 6.6460 7.0718 7.5343 7.6508 8.2026 8.2999 8.6612 8.7532 9.1784 9.6349 9.6430 9.8895 10.2402 10.5688 11.3558 12.9058 13.8583 14.8794 21.4665 22.1097 22.6589 22.8781 23.2759 23.6311 24.0413 24.1296 24.3807 24.6654 24.8202 25.1440 25.3690 25.6227 26.0800 26.3734 26.7326 26.8102 27.4163 27.5806 27.9488 28.1418 28.5667 28.7235 29.2852 29.7184 29.8548 30.3569 30.7009 31.0091 31.1372 31.3966 31.6806 31.7170 31.9202 32.1792 32.4030 32.5418 32.6879 32.9914 33.1515 33.3870 33.4249 33.6902 33.9173 34.1614 34.2741 34.7682 35.2193 35.5643 36.0342 36.3793 36.7703 37.1306 37.4843 37.7471 38.9420 39.1171 39.7618 40.3679 41.2339 42.1180 45.1886 45.9047 46.2414 46.9963 47.4753 47.7140 47.8655 47.9496 47.9968 48.0333 48.1486 48.1959 48.2578 48.2690 48.3108 48.3721 48.3969 48.4880 48.5849 48.5966 48.7105 48.7472 48.8338 48.9629 49.0282 49.2025 49.3481 49.6095 50.0988 50.8299 51.4559 52.3134 52.3641 52.7670 53.1108 53.2843 53.7799 53.9340 53.9961 54.6357 55.1719 56.9980 60.1849 66.7182 67.1027 67.6070 67.9653 68.5716 68.9969 69.4546 69.4690 69.5938 69.8274 69.9619 70.1829 73.9309 74.3522 74.5272 74.6667 74.8165 75.5853 75.6895 76.3704 76.8930 80.2995 82.2276 87.9776 88.8825 88.9221 270.2070 687.1518 689.1110 691.0354 693.4669 694.7061 695.2017 696.4589 696.5126 698.5419 890.4426 891.2081 899.2130 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 0.705226 -0.398799 -0.393770 -0.399640 -0.818742 0.529110 0.529089 0.456679 0.461014 0.457051 -0.897678 0.487906 -0.903730 0.483407 0.481596 0.476592 -0.914770 0.467466 -0.937405 0.460817 -0.908860 0.464392 -0.898098 0.474936 0.474690 -0.893688 0.471959 0.470755 -0.912847 0.458070 0.467274 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 4.2948 9.3988 9.3938 9.3996 8.8187 0.4709 0.4709 0.5433 0.5390 0.5429 8.8977 0.5121 8.9037 0.5166 0.5184 0.5234 8.9148 0.5325 8.9374 0.5392 8.9089 0.5356 8.8981 0.5251 0.5253 8.8937 0.5280 0.5292 8.9128 0.5419 0.5327 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 0.7052 -0.3988 -0.3938 -0.3996 -0.8187 0.5291 0.5291 0.4567 0.4610 0.4571 -0.8977 0.4879 -0.9037 0.4834 0.4816 0.4766 -0.9148 0.4675 -0.9374 0.4608 -0.9089 0.4644 -0.8981 0.4749 0.4747 -0.8937 0.4720 0.4708 -0.9128 0.4581 0.4673 3.6647 0.9987 1.0040 1.0057 1.8154 0.7402 0.7400 0.8135 0.7801 0.7858 1.7136 0.7864 1.6717 0.7902 0.7533 0.7587 1.6407 0.8085 1.6148 0.8055 1.6406 0.8065 1.6999 0.8006 0.7598 1.7002 0.7619 0.8032 1.6355 0.7784 0.8055 3.6647 0.9987 1.0040 1.0057 1.8154 0.7402 0.7400 0.8135 0.7801 0.7858 1.7136 0.7864 1.6717 0.7902 0.7533 0.7587 1.6407 0.8085 1.6148 0.8055 1.6406 0.8065 1.6999 0.8006 0.7598 1.7002 0.7619 0.8032 1.6355 0.7784 0.8055 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9463 0.9696 0.9350 0.7524 0.4908 0.5180 0.2432 0.2162 0.6856 0.1281 0.7595 0.7609 0.5882 0.7506 0.1096 0.1944 0.6280 0.7571 0.1594 0.6405 0.1688 0.6968 0.1883 0.6749 0.1709 0.1316 0.6086 0.7577 0.7607 0.6284 0.1423 0.7699 0.6630 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013058526 -1010.515733302498 -10.84824 8.19744 -2.65080 19.62623 -17.90966 1.71657 9.85628 -9.36163 0.49465 3.19656 8.12502 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:.8323,-1.7555,-1.1304;2.2025,-1.6768,-1.3691;.3233,-2.9748,-1.5525;.5771,-1.5651,.2285;.1655,-.6832,-1.948;-.8738,-.7218,-2.0204;.429,.2828,-1.7235;-.9101,2.3662,1.194;3.2899,.4242,-.4446;-1.3083,-1.2452,1.7527;.8027,1.697,-1.3486;1.6554,1.5883,-.8325;-2.3267,-.6895,-2.1472;-2.6468,-.1789,-1.3602;1.0272,2.2102,-2.1335;-2.6574,-1.589,-2.0172;3.01,1.2448,-.0248;2.7331,.9682,.8835;-1.252,2.6578,.3263;-.5427,2.4138,-.2958;-1.9252,-.6476,2.1879;-2.415,-.2328,1.4482;-3.0074,.6859,.0248;-2.3958,1.4681,.0945;-3.902,1.0391,.0728;-.305,1.4549,2.6508;-.5113,1.8441,3.5068;-.9012,.6696,2.568;2.2194,.4496,2.4194;2.0542,-.4909,2.2884;1.3248,.8359,2.5338; 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 1081.3923647243 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 2.060e-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 0.021 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" 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:.8323,-1.7555,-1.1304;2.2025,-1.6768,-1.3691;.3233,-2.9748,-1.5525;.5771,-1.5651,.2285;.1655,-.6832,-1.948;-.8738,-.7218,-2.0204;.429,.2828,-1.7235;-.9101,2.3662,1.194;3.2899,.4242,-.4446;-1.3083,-1.2452,1.7527;.8027,1.697,-1.3486;1.6554,1.5883,-.8325;-2.3267,-.6895,-2.1472;-2.6468,-.1789,-1.3602;1.0272,2.2102,-2.1335;-2.6574,-1.589,-2.0172;3.01,1.2448,-.0248;2.7331,.9682,.8835;-1.252,2.6578,.3263;-.5427,2.4138,-.2958;-1.9252,-.6476,2.1879;-2.415,-.2328,1.4482;-3.0074,.6859,.0248;-2.3958,1.4681,.0945;-3.902,1.0391,.0728;-.305,1.4549,2.6508;-.5113,1.8441,3.5068;-.9012,.6696,2.568;2.2194,.4496,2.4194;2.0542,-.4909,2.2884;1.3248,.8359,2.5338; 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 2193 GEPOL Volume 1380.1149 GEPOL Surface-area 1015.6210 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60917165 1081.39236472 -2092.00153638 -3555.06315330 1463.06161692 -0.07996794 -2014.91929750 1004.31012585 2.00627201 61.000098658883 61.000098658883 122.000197317767 -64.262950197042 -5.533186471424 -69.796136668466 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6719 -681.6110 -681.5947 -531.1751 -530.7218 -530.6010 -530.4887 -530.4307 -530.2167 -530.2131 -530.1381 -529.9653 -192.2615 -35.6646 -34.3599 -34.3350 -31.4968 -30.7326 -30.7040 -30.4479 -30.3083 -30.0851 -30.0512 -29.7676 -29.6532 -17.7193 -17.3591 -16.4288 -16.4126 -16.2702 -16.1638 -16.0793 -15.9650 -15.9139 -15.8540 -15.7781 -15.2950 -15.0108 -13.6510 -13.5405 -13.1079 -12.9844 -12.8764 -12.7087 -12.5467 -12.3836 -12.1869 -12.1747 -12.0654 -11.8342 -11.5535 -11.5160 -11.2600 -10.6019 -10.4220 -10.3189 -10.2628 -10.1185 -10.0864 -9.9828 -9.9241 2.7165 3.7102 3.9687 4.4386 4.8627 5.0505 5.5643 6.4295 6.6460 7.0679 7.5387 7.6350 8.2115 8.3060 8.6666 8.7444 9.1785 9.6268 9.6515 9.8834 10.2398 10.5616 11.3626 12.8980 13.8512 14.8675 21.4500 22.1016 22.6497 22.8798 23.2681 23.6313 24.0466 24.1283 24.3870 24.6567 24.8198 25.1381 25.3655 25.6123 26.0698 26.3675 26.7494 26.8103 27.4209 27.5866 27.9526 28.1386 28.5756 28.7274 29.2882 29.7272 29.8666 30.3497 30.6927 31.0116 31.1400 31.3916 31.6387 31.7008 31.9070 32.1954 32.4158 32.5281 32.6827 33.0033 33.1558 33.3677 33.4258 33.6931 33.9129 34.1659 34.2863 34.7884 35.1977 35.5708 36.0675 36.3776 36.7854 37.1366 37.5314 37.8191 38.9951 39.1171 39.7503 40.4204 41.2478 42.1376 45.1856 45.8924 46.2560 47.0020 47.4632 47.7195 47.8639 47.9469 47.9945 48.0312 48.1472 48.1920 48.2430 48.2645 48.3060 48.3687 48.4014 48.4898 48.5852 48.6015 48.7162 48.7458 48.8405 48.9497 49.0250 49.2052 49.3533 49.5929 50.1012 50.8321 51.4682 52.3415 52.3544 52.7555 53.1117 53.2783 53.7797 53.9294 53.9908 54.6402 55.1586 56.9492 60.1981 66.6900 67.1078 67.5662 67.9301 68.5689 69.0020 69.3860 69.4627 69.5955 69.8262 69.9654 70.1919 73.9633 74.3677 74.5040 74.6541 74.8154 75.5759 75.6720 76.3400 76.8913 80.3146 82.2241 87.9681 88.8589 88.9293 270.2059 687.1589 689.1015 691.0365 693.4717 694.7029 695.1840 696.4450 696.5034 698.5417 890.4318 891.1847 899.1908 -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 0.705783 -0.399135 -0.394359 -0.399142 -0.818133 0.529181 0.529312 0.456522 0.460914 0.456788 -0.897503 0.487904 -0.904098 0.483553 0.481755 0.476556 -0.914632 0.467341 -0.937628 0.461180 -0.909044 0.464485 -0.898131 0.475077 0.474737 -0.893834 0.471911 0.470620 -0.912638 0.457705 0.466952 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 4.2942 9.3991 9.3944 9.3991 8.8181 0.4708 0.4707 0.5435 0.5391 0.5432 8.8975 0.5121 8.9041 0.5164 0.5182 0.5234 8.9146 0.5327 8.9376 0.5388 8.9090 0.5355 8.8981 0.5249 0.5253 8.8938 0.5281 0.5294 8.9126 0.5423 0.5330 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 0.7058 -0.3991 -0.3944 -0.3991 -0.8181 0.5292 0.5293 0.4565 0.4609 0.4568 -0.8975 0.4879 -0.9041 0.4836 0.4818 0.4766 -0.9146 0.4673 -0.9376 0.4612 -0.9090 0.4645 -0.8981 0.4751 0.4747 -0.8938 0.4719 0.4706 -0.9126 0.4577 0.4670 3.6637 0.9982 1.0031 1.0065 1.8161 0.7402 0.7400 0.8136 0.7802 0.7861 1.7141 0.7864 1.6713 0.7900 0.7532 0.7587 1.6409 0.8087 1.6147 0.8053 1.6403 0.8064 1.7000 0.8005 0.7598 1.6999 0.7620 0.8033 1.6357 0.7792 0.8058 3.6637 0.9982 1.0031 1.0065 1.8161 0.7402 0.7400 0.8136 0.7802 0.7861 1.7141 0.7864 1.6713 0.7900 0.7532 0.7587 1.6409 0.8087 1.6147 0.8053 1.6403 0.8064 1.7000 0.8005 0.7598 1.6999 0.7620 0.8033 1.6357 0.7792 0.8058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9455 0.9687 0.9350 0.7531 0.4909 0.5180 0.2430 0.2160 0.6859 0.1279 0.7595 0.7609 0.5884 0.7504 0.1104 0.1941 0.6275 0.7571 0.1597 0.6412 0.1684 0.6957 0.1887 0.6745 0.1708 0.1319 0.6081 0.7576 0.7608 0.6285 0.1420 0.7696 0.6636 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013067734 -1010.515798111322 -10.82929 8.18922 -2.64007 19.67145 -17.91713 1.75432 9.93791 -9.43480 0.50311 3.20947 8.15783 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:.83,-1.7563,-1.1404;2.1999,-1.6696,-1.3704;.3279,-2.9708,-1.5837;.5664,-1.589,.2204;.1646,-.6754,-1.9463;-.8742,-.7179,-2.016;.432,.2895,-1.7215;-.9088,2.3718,1.1876;3.2939,.4348,-.4403;-1.2983,-1.2338,1.7608;.8077,1.7046,-1.348;1.66,1.5977,-.8318;-2.3273,-.7061,-2.1355;-2.6474,-.1928,-1.3497;1.0324,2.2162,-2.1338;-2.6426,-1.607,-1.9953;3.0087,1.2504,-.0146;2.7234,.9632,.8877;-1.2503,2.6567,.3175;-.5395,2.412,-.3031;-1.9183,-.638,2.1942;-2.4085,-.227,1.4526;-3.0035,.6828,.0269;-2.3916,1.4657,.092;-3.898,1.0368,.0714;-.3051,1.4712,2.6534;-.5116,1.862,3.5088;-.9002,.6854,2.571;2.2042,.423,2.4144;2.0245,-.5108,2.2623;1.3153,.8204,2.5405; 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 1081.4832215722 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.018 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 0.028 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:.83,-1.7563,-1.1404;2.1999,-1.6696,-1.3704;.3279,-2.9708,-1.5837;.5664,-1.589,.2204;.1646,-.6754,-1.9463;-.8742,-.7179,-2.016;.432,.2895,-1.7215;-.9088,2.3718,1.1876;3.2939,.4348,-.4403;-1.2983,-1.2338,1.7608;.8077,1.7046,-1.348;1.66,1.5977,-.8318;-2.3273,-.7061,-2.1355;-2.6474,-.1928,-1.3497;1.0324,2.2162,-2.1338;-2.6426,-1.607,-1.9953;3.0087,1.2504,-.0146;2.7234,.9632,.8877;-1.2503,2.6567,.3175;-.5395,2.412,-.3031;-1.9183,-.638,2.1942;-2.4085,-.227,1.4526;-3.0035,.6828,.0269;-2.3916,1.4657,.092;-3.898,1.0368,.0714;-.3051,1.4712,2.6534;-.5116,1.862,3.5088;-.9002,.6854,2.571;2.2042,.423,2.4144;2.0245,-.5108,2.2623;1.3153,.8204,2.5405; 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 2192 GEPOL Volume 1379.5472 GEPOL Surface-area 1014.4141 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60929531 1081.48322157 -2092.09251688 -3555.20376834 1463.11125146 -0.08009661 -2014.92638307 1004.31708775 2.00626516 61.000094446775 61.000094446775 122.000188893550 -64.263928728292 -5.533337715147 -69.797266443439 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 -681.6736 -681.6105 -681.5908 -531.1735 -530.7257 -530.5916 -530.4896 -530.4307 -530.2150 -530.2146 -530.1340 -529.9632 -192.2548 -35.6675 -34.3578 -34.3388 -31.5001 -30.7394 -30.7049 -30.4494 -30.3114 -30.0886 -30.0485 -29.7689 -29.6507 -17.7183 -17.3769 -16.4343 -16.4198 -16.2771 -16.1704 -16.0800 -15.9618 -15.9131 -15.8494 -15.7804 -15.2972 -15.0127 -13.6499 -13.5432 -13.1023 -12.9839 -12.8764 -12.7084 -12.5494 -12.3830 -12.1848 -12.1752 -12.0667 -11.8344 -11.5527 -11.5155 -11.2594 -10.6058 -10.4213 -10.3201 -10.2603 -10.1173 -10.0877 -9.9849 -9.9230 2.7120 3.7155 3.9678 4.4336 4.8663 5.0568 5.5945 6.4333 6.6525 7.0699 7.5461 7.6362 8.2207 8.3138 8.6727 8.7385 9.1817 9.6193 9.6632 9.8873 10.2480 10.5542 11.3773 12.9002 13.8552 14.8787 21.4340 22.0997 22.6475 22.8864 23.2632 23.6346 24.0520 24.1349 24.4046 24.6452 24.8211 25.1362 25.3676 25.6127 26.0566 26.3590 26.7714 26.8069 27.4248 27.5912 27.9480 28.1335 28.5817 28.7129 29.2941 29.7360 29.8715 30.3474 30.7006 31.0129 31.1451 31.3904 31.6212 31.6837 31.8981 32.2138 32.4334 32.5218 32.6788 33.0174 33.1525 33.3584 33.4367 33.6987 33.9056 34.1699 34.2934 34.8073 35.1877 35.5709 36.1009 36.3886 36.8024 37.1428 37.5645 37.9049 39.0359 39.1114 39.6999 40.4579 41.2551 42.1753 45.1866 45.9123 46.2988 47.0053 47.4521 47.7296 47.8635 47.9428 47.9938 48.0304 48.1461 48.1867 48.2345 48.2639 48.3047 48.3708 48.4072 48.4935 48.5873 48.6150 48.7134 48.7471 48.8400 48.9651 49.0253 49.2113 49.3583 49.5841 50.1084 50.8385 51.4852 52.3426 52.3745 52.7469 53.1163 53.2761 53.7787 53.9294 53.9786 54.6407 55.1586 56.9094 60.2342 66.7029 67.1286 67.5793 67.9382 68.6039 69.0233 69.3740 69.4754 69.6097 69.8437 69.9918 70.2224 73.9854 74.3842 74.4968 74.6391 74.8179 75.5510 75.7003 76.3503 76.9048 80.3407 82.2466 87.9679 88.8707 88.9564 270.2347 687.1683 689.1033 691.0455 693.4790 694.7091 695.1855 696.4407 696.5149 698.5451 890.4339 891.1924 899.1846 -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 0.704748 -0.398291 -0.394424 -0.399254 -0.817822 0.529403 0.529573 0.456429 0.460864 0.456547 -0.897339 0.487978 -0.904284 0.483701 0.481915 0.476468 -0.914603 0.467319 -0.938001 0.461626 -0.909189 0.464598 -0.898240 0.475224 0.474782 -0.893961 0.471904 0.470572 -0.912324 0.457483 0.466599 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 4.2953 9.3983 9.3944 9.3993 8.8178 0.4706 0.4704 0.5436 0.5391 0.5435 8.8973 0.5120 8.9043 0.5163 0.5181 0.5235 8.9146 0.5327 8.9380 0.5384 8.9092 0.5354 8.8982 0.5248 0.5252 8.8940 0.5281 0.5294 8.9123 0.5425 0.5334 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 0.7047 -0.3983 -0.3944 -0.3993 -0.8178 0.5294 0.5296 0.4564 0.4609 0.4565 -0.8973 0.4880 -0.9043 0.4837 0.4819 0.4765 -0.9146 0.4673 -0.9380 0.4616 -0.9092 0.4646 -0.8982 0.4752 0.4748 -0.8940 0.4719 0.4706 -0.9123 0.4575 0.4666 3.6649 0.9991 1.0027 1.0064 1.8163 0.7399 0.7399 0.8137 0.7800 0.7864 1.7148 0.7863 1.6712 0.7898 0.7531 0.7588 1.6408 0.8087 1.6144 0.8051 1.6401 0.8063 1.7000 0.8004 0.7597 1.6995 0.7621 0.8033 1.6360 0.7797 0.8061 3.6649 0.9991 1.0027 1.0064 1.8163 0.7399 0.7399 0.8137 0.7800 0.7864 1.7148 0.7863 1.6712 0.7898 0.7531 0.7588 1.6408 0.8087 1.6144 0.8051 1.6401 0.8063 1.7000 0.8004 0.7597 1.6995 0.7621 0.8033 1.6360 0.7797 0.8061 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9469 0.9684 0.9342 0.7539 0.4907 0.5177 0.2430 0.2158 0.6862 0.1276 0.7599 0.7611 0.5885 0.7503 0.1112 0.1940 0.6270 0.7571 0.1600 0.6412 0.1684 0.6945 0.1891 0.6742 0.1707 0.1321 0.6075 0.7576 0.7609 0.6285 0.1421 0.7692 0.6639 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013075982 -1010.515869997319 -10.79757 8.17607 -2.62150 19.71145 -17.92874 1.78271 10.03996 -9.53295 0.50701 3.21051 8.16048 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:.8281,-1.7552,-1.1465;2.1966,-1.6667,-1.3738;.3274,-2.9672,-1.5947;.5616,-1.5949,.2147;.1632,-.6712,-1.9481;-.8758,-.7152,-2.0167;.4328,.293,-1.7222;-.91,2.3759,1.1835;3.3034,.4428,-.4378;-1.2912,-1.2299,1.7682;.8109,1.7067,-1.3462;1.662,1.6006,-.8273;-2.3279,-.713,-2.1305;-2.6471,-.1977,-1.3456;1.0375,2.2168,-2.1326;-2.6325,-1.6158,-1.9842;3.0088,1.2525,-.0072;2.7181,.9571,.891;-1.2513,2.6564,.3119;-.5398,2.4103,-.3077;-1.9125,-.6336,2.199;-2.4033,-.2264,1.4557;-3.0019,.6797,.0291;-2.3906,1.4636,.0907;-3.8966,1.0332,.0727;-.3052,1.4809,2.6534;-.5111,1.8739,3.5081;-.8987,.694,2.5724;2.1946,.4079,2.4117;2.0071,-.5222,2.2484;1.3091,.8129,2.5411; 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 1081.7447842214 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 2.057e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8281,-1.7552,-1.1465;2.1966,-1.6667,-1.3738;.3274,-2.9672,-1.5947;.5616,-1.5949,.2147;.1632,-.6712,-1.9481;-.8758,-.7152,-2.0167;.4328,.293,-1.7222;-.91,2.3759,1.1835;3.3034,.4428,-.4378;-1.2912,-1.2299,1.7682;.8109,1.7067,-1.3462;1.662,1.6006,-.8273;-2.3279,-.713,-2.1305;-2.6471,-.1977,-1.3456;1.0375,2.2168,-2.1326;-2.6325,-1.6158,-1.9842;3.0088,1.2525,-.0072;2.7181,.9571,.891;-1.2513,2.6564,.3119;-.5398,2.4103,-.3077;-1.9125,-.6336,2.199;-2.4033,-.2264,1.4557;-3.0019,.6797,.0291;-2.3906,1.4636,.0907;-3.8966,1.0332,.0727;-.3052,1.4809,2.6534;-.5111,1.8739,3.5081;-.8987,.694,2.5724;2.1946,.4079,2.4117;2.0071,-.5222,2.2484;1.3091,.8129,2.5411; 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 2189 GEPOL Volume 1379.1376 GEPOL Surface-area 1013.9058 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60936904 1081.74478422 -2092.35415326 -3555.72049546 1463.36634220 -0.08009550 -2014.93331112 1004.32394208 2.00625837 61.000102931586 61.000102931586 122.000205863172 -64.264786368028 -5.533498932992 -69.798285301020 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 -681.6660 -681.6103 -681.5867 -531.1680 -530.7288 -530.5930 -530.4902 -530.4288 -530.2142 -530.2131 -530.1359 -529.9632 -192.2413 -35.6738 -34.3608 -34.3397 -31.4977 -30.7415 -30.7040 -30.4488 -30.3123 -30.0888 -30.0473 -29.7668 -29.6497 -17.7140 -17.3812 -16.4396 -16.4243 -16.2815 -16.1764 -16.0807 -15.9649 -15.9166 -15.8493 -15.7817 -15.3001 -15.0170 -13.6489 -13.5439 -13.0964 -12.9827 -12.8772 -12.7091 -12.5484 -12.3808 -12.1808 -12.1735 -12.0666 -11.8337 -11.5501 -11.5129 -11.2558 -10.6065 -10.4208 -10.3212 -10.2591 -10.1157 -10.0873 -9.9862 -9.9223 2.7096 3.7174 3.9661 4.4310 4.8668 5.0583 5.6098 6.4337 6.6573 7.0737 7.5511 7.6428 8.2260 8.3137 8.6791 8.7358 9.1833 9.6167 9.6669 9.8913 10.2539 10.5510 11.3908 12.9082 13.8738 14.9083 21.4292 22.1001 22.6527 22.8930 23.2621 23.6389 24.0511 24.1394 24.4186 24.6324 24.8224 25.1330 25.3700 25.6166 26.0473 26.3462 26.7751 26.8014 27.4172 27.5873 27.9394 28.1308 28.5799 28.7005 29.2957 29.7407 29.8723 30.3443 30.7023 31.0139 31.1434 31.3915 31.6164 31.6774 31.8978 32.2208 32.4396 32.5140 32.6793 33.0257 33.1480 33.3536 33.4392 33.7015 33.9081 34.1726 34.2971 34.8157 35.1935 35.5739 36.1142 36.4051 36.8190 37.1467 37.5902 37.9495 39.0582 39.1007 39.6405 40.4566 41.2491 42.1977 45.2017 45.9526 46.3326 47.0031 47.4513 47.7353 47.8665 47.9425 47.9968 48.0338 48.1483 48.1869 48.2379 48.2671 48.3066 48.3765 48.4117 48.4953 48.5923 48.6247 48.7121 48.7513 48.8395 49.0008 49.0290 49.2162 49.3615 49.5817 50.1120 50.8391 51.4969 52.3440 52.3892 52.7518 53.1213 53.2802 53.7792 53.9326 53.9691 54.6430 55.1692 56.9122 60.2652 66.7596 67.1545 67.5902 67.9444 68.6109 69.0314 69.3605 69.4885 69.6161 69.8630 70.0044 70.2279 73.9862 74.3959 74.4986 74.6425 74.8190 75.5486 75.7118 76.3453 76.9233 80.3698 82.2848 87.9867 88.9115 88.9888 270.2786 687.1705 689.1033 691.0506 693.4818 694.7138 695.1903 696.4390 696.5180 698.5533 890.4538 891.2249 899.2067 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 0.702607 -0.396938 -0.393717 -0.399534 -0.817961 0.529465 0.529676 0.456392 0.460954 0.456495 -0.897374 0.488056 -0.904397 0.483831 0.481994 0.476597 -0.914662 0.467419 -0.938106 0.461811 -0.909174 0.464649 -0.898281 0.475265 0.474787 -0.894046 0.471920 0.470605 -0.912283 0.457445 0.466504 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 4.2974 9.3969 9.3937 9.3995 8.8180 0.4705 0.4703 0.5436 0.5390 0.5435 8.8974 0.5119 8.9044 0.5162 0.5180 0.5234 8.9147 0.5326 8.9381 0.5382 8.9092 0.5354 8.8983 0.5247 0.5252 8.8940 0.5281 0.5294 8.9123 0.5426 0.5335 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 0.7026 -0.3969 -0.3937 -0.3995 -0.8180 0.5295 0.5297 0.4564 0.4610 0.4565 -0.8974 0.4881 -0.9044 0.4838 0.4820 0.4766 -0.9147 0.4674 -0.9381 0.4618 -0.9092 0.4646 -0.8983 0.4753 0.4748 -0.8940 0.4719 0.4706 -0.9123 0.4574 0.4665 3.6676 1.0007 1.0035 1.0058 1.8160 0.7397 0.7398 0.8137 0.7797 0.7864 1.7149 0.7863 1.6711 0.7897 0.7530 0.7587 1.6406 0.8085 1.6143 0.8049 1.6400 0.8062 1.7000 0.8003 0.7597 1.6993 0.7621 0.8033 1.6361 0.7799 0.8062 3.6676 1.0007 1.0035 1.0058 1.8160 0.7397 0.7398 0.8137 0.7797 0.7864 1.7149 0.7863 1.6711 0.7897 0.7530 0.7587 1.6406 0.8085 1.6143 0.8049 1.6400 0.8062 1.7000 0.8003 0.7597 1.6993 0.7621 0.8033 1.6361 0.7799 0.8062 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9493 0.9693 0.9334 0.7541 0.4903 0.5176 0.2433 0.2157 0.6864 0.1274 0.7602 0.7612 0.5884 0.7502 0.1115 0.1940 0.6266 0.7568 0.1603 0.6407 0.1688 0.6941 0.1893 0.6742 0.1706 0.1320 0.6072 0.7576 0.7609 0.6284 0.1422 0.7688 0.6639 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013082837 -1010.515902010202 -10.76447 8.16255 -2.60192 19.71217 -17.92049 1.79168 10.09178 -9.58488 0.50690 3.19954 8.13259 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:.8234,-1.7517,-1.1598;2.1898,-1.6588,-1.3802;.3249,-2.9592,-1.6195;.5498,-1.6051,.2028;.1591,-.6613,-1.9531;-.8807,-.7073,-2.02;.4324,.3007,-1.7222;-.9129,2.3854,1.1737;3.3272,.462,-.4299;-1.2752,-1.2219,1.7857;.8193,1.7098,-1.341;1.6696,1.6011,-.8212;-2.3309,-.7265,-2.1215;-2.6479,-.2097,-1.3365;1.0482,2.2174,-2.1284;-2.6092,-1.6356,-1.9608;3.0098,1.258,.0108;2.7112,.9453,.9008;-1.2543,2.6556,.2989;-.5397,2.4083,-.3172;-1.9,-.6252,2.211;-2.3925,-.2261,1.4646;-2.9981,.6718,.0336;-2.3887,1.4578,.0889;-3.8936,1.0236,.0766;-.3043,1.5005,2.6515;-.5069,1.9004,3.5038;-.898,.7134,2.576;2.1727,.3746,2.4057;1.9646,-.5472,2.2161;1.2964,.7993,2.5395; 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 1082.2309259095 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 2.060e-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 0.016 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:.8234,-1.7517,-1.1598;2.1898,-1.6588,-1.3802;.3249,-2.9592,-1.6195;.5498,-1.6051,.2028;.1591,-.6613,-1.9531;-.8807,-.7073,-2.02;.4324,.3007,-1.7222;-.9129,2.3854,1.1737;3.3272,.462,-.4299;-1.2752,-1.2219,1.7857;.8193,1.7098,-1.341;1.6696,1.6011,-.8212;-2.3309,-.7265,-2.1215;-2.6479,-.2097,-1.3365;1.0482,2.2174,-2.1284;-2.6092,-1.6356,-1.9608;3.0098,1.258,.0108;2.7112,.9453,.9008;-1.2543,2.6556,.2989;-.5397,2.4083,-.3172;-1.9,-.6252,2.211;-2.3925,-.2261,1.4646;-2.9981,.6718,.0336;-2.3887,1.4578,.0889;-3.8936,1.0236,.0766;-.3043,1.5005,2.6515;-.5069,1.9004,3.5038;-.898,.7134,2.576;2.1727,.3746,2.4057;1.9646,-.5472,2.2161;1.2964,.7993,2.5395; 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 2185 GEPOL Volume 1378.7727 GEPOL Surface-area 1013.1814 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60945781 1082.23092591 -2092.84038372 -3556.68438304 1463.84399932 -0.08007596 -2014.93597642 1004.32651861 2.00625587 61.000123558690 61.000123558690 122.000247117380 -64.264994060618 -5.533652469737 -69.798646530355 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6569 -681.6137 -681.5837 -531.1561 -530.7295 -530.5999 -530.4905 -530.4268 -530.2157 -530.2140 -530.1452 -529.9638 -192.2275 -35.6799 -34.3712 -34.3344 -31.4902 -30.7434 -30.7016 -30.4465 -30.3096 -30.0854 -30.0463 -29.7590 -29.6488 -17.7024 -17.3838 -16.4450 -16.4280 -16.2882 -16.1843 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0.475351 0.474776 -0.894235 0.471918 0.470648 -0.912353 0.457281 0.466397 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 4.2995 9.3947 9.3931 9.4005 8.8185 0.4707 0.4701 0.5437 0.5388 0.5436 8.8976 0.5118 8.9044 0.5159 0.5180 0.5231 8.9147 0.5323 8.9381 0.5379 8.9091 0.5352 8.8984 0.5246 0.5252 8.8942 0.5281 0.5294 8.9124 0.5427 0.5336 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 0.7005 -0.3947 -0.3931 -0.4005 -0.8185 0.5293 0.5299 0.4563 0.4612 0.4564 -0.8976 0.4882 -0.9044 0.4841 0.4820 0.4769 -0.9147 0.4677 -0.9381 0.4621 -0.9091 0.4648 -0.8984 0.4754 0.4748 -0.8942 0.4719 0.4706 -0.9124 0.4573 0.4664 3.6703 1.0034 1.0041 1.0043 1.8151 0.7396 0.7395 0.8137 0.7789 0.7865 1.7147 0.7862 1.6714 0.7896 0.7529 0.7585 1.6402 0.8083 1.6144 0.8047 1.6401 0.8060 1.6999 0.8002 0.7597 1.6989 0.7622 0.8032 1.6361 0.7807 0.8064 3.6703 1.0034 1.0041 1.0043 1.8151 0.7396 0.7395 0.8137 0.7789 0.7865 1.7147 0.7862 1.6714 0.7896 0.7529 0.7585 1.6402 0.8083 1.6144 0.8047 1.6401 0.8060 1.6999 0.8002 0.7597 1.6989 0.7622 0.8032 1.6361 0.7807 0.8064 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9537 0.9699 0.9309 0.7541 0.4894 0.5175 0.2444 0.2154 0.6868 0.1269 0.7610 0.7613 0.5880 0.7501 0.1119 0.1943 0.6257 0.7564 0.1609 0.6397 0.1694 0.6934 0.1895 0.6744 0.1705 0.1316 0.6069 0.7576 0.7609 0.6283 0.1425 0.7680 0.6636 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013098129 -1010.515918089034 -10.68282 8.12775 -2.55507 19.70377 -17.89102 1.81275 10.20563 -9.69603 0.50960 3.17398 8.06761 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:.8236,-1.7504,-1.157;2.1898,-1.6613,-1.3814;.3221,-2.9601,-1.6066;.5541,-1.5931,.2049;.159,-.6637,-1.9557;-.8814,-.7078,-2.0226;.4313,.2983,-1.7236;-.9146,2.3844,1.1748;3.3303,.4599,-.431;-1.2781,-1.2267,1.7861;.8187,1.7061,-1.3401;1.6687,1.5965,-.8196;-2.3306,-.7196,-2.1258;-2.648,-.2062,-1.339;1.0482,2.2143,-2.1269;-2.6147,-1.6273,-1.9724;3.0113,1.2559,.0079;2.7146,.9453,.899;-1.256,2.6564,.3008;-.5419,2.4089,-.3155;-1.9018,-.6287,2.211;-2.3938,-.2292,1.4647;-2.9995,.6717,.034;-2.3907,1.4579,.09;-3.8952,1.0226,.0787;-.3047,1.4961,2.6488;-.5055,1.8958,3.5016;-.8984,.7089,2.5746;2.1753,.3839,2.405;1.9774,-.5401,2.2292;1.296,.8007,2.5349; 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 1082.3747044090 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.058e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.040 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:.8236,-1.7504,-1.157;2.1898,-1.6613,-1.3814;.3221,-2.9601,-1.6066;.5541,-1.5931,.2049;.159,-.6637,-1.9557;-.8814,-.7078,-2.0226;.4313,.2983,-1.7236;-.9146,2.3844,1.1748;3.3303,.4599,-.431;-1.2781,-1.2267,1.7861;.8187,1.7061,-1.3401;1.6687,1.5965,-.8196;-2.3306,-.7196,-2.1258;-2.648,-.2062,-1.339;1.0482,2.2143,-2.1269;-2.6147,-1.6273,-1.9724;3.0113,1.2559,.0079;2.7146,.9453,.899;-1.256,2.6564,.3008;-.5419,2.4089,-.3155;-1.9018,-.6287,2.211;-2.3938,-.2292,1.4647;-2.9995,.6717,.034;-2.3907,1.4579,.09;-3.8952,1.0226,.0787;-.3047,1.4961,2.6488;-.5055,1.8958,3.5016;-.8984,.7089,2.5746;2.1753,.3839,2.405;1.9774,-.5401,2.2292;1.296,.8007,2.5349; 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 2187 GEPOL Volume 1378.6171 GEPOL Surface-area 1013.5920 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60941964 1082.37470441 -2092.98412405 -3556.99614571 1464.01202166 -0.07997411 -2014.94878826 1004.33936861 2.00624296 61.000131959614 61.000131959614 122.000263919227 -64.266649963783 -5.533800766876 -69.800450730659 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -681.6134 -681.5875 -531.1480 -530.7270 -530.6047 -530.4897 -530.4264 -530.2173 -530.2079 -530.1397 -529.9647 -192.2271 -35.6801 -34.3721 -34.3331 -31.4873 -30.7455 -30.7035 -30.4488 -30.3201 -30.0905 -30.0495 -29.7692 -29.6520 -17.6991 -17.3756 -16.4500 -16.4281 -16.2889 -16.1844 -16.0803 -15.9811 -15.9356 -15.8547 -15.7818 -15.3011 -15.0231 -13.6491 -13.5451 -13.0895 -12.9803 -12.8797 -12.7112 -12.5477 -12.3777 -12.1745 -12.1702 -12.0683 -11.8341 -11.5457 -11.5104 -11.2494 -10.6039 -10.4195 -10.3221 -10.2597 -10.1156 -10.0901 -9.9900 -9.9232 2.7090 3.7216 3.9652 4.4290 4.8648 5.0587 5.6388 6.4338 6.6600 7.0765 7.5559 7.6672 8.2257 8.3079 8.6868 8.7384 9.1872 9.6257 9.6716 9.9057 10.2774 10.5409 11.4001 12.9078 13.8911 14.9386 21.4203 22.0949 22.6663 22.9002 23.2628 23.6508 24.0415 24.1458 24.4442 24.6142 24.8205 25.1249 25.3716 25.6207 26.0329 26.3233 26.7890 26.7925 27.3987 27.5670 27.9280 28.1287 28.5714 28.6830 29.2995 29.7528 29.8684 30.3409 30.7005 31.0081 31.1354 31.4030 31.6376 31.6948 31.9141 32.2299 32.4468 32.5019 32.6889 33.0349 33.1421 33.3523 33.4387 33.7068 33.9230 34.1795 34.3065 34.8152 35.2185 35.5851 36.1185 36.4273 36.8412 37.1440 37.6226 37.9933 39.0610 39.0956 39.5004 40.4260 41.2253 42.2224 45.2276 45.9911 46.3451 46.9883 47.4521 47.7422 47.8758 47.9419 48.0006 48.0367 48.1525 48.1856 48.2476 48.2730 48.3107 48.3910 48.4194 48.4934 48.5989 48.6411 48.7039 48.7543 48.8357 49.0188 49.0471 49.2182 49.3635 49.5746 50.1172 50.8357 51.5117 52.3505 52.3995 52.7683 53.1383 53.2951 53.7823 53.9360 53.9526 54.6402 55.1779 56.9357 60.2788 66.8556 67.1706 67.6280 67.9632 68.6093 69.0479 69.3984 69.5151 69.6328 69.8877 70.0169 70.2205 73.9776 74.4256 74.5159 74.6358 74.8209 75.5990 75.7554 76.4107 76.9934 80.4105 82.3383 88.0026 88.9526 89.0219 270.3173 687.1682 689.1200 691.0696 693.4867 694.7325 695.2138 696.4574 696.5307 698.5871 890.4727 891.2624 899.2326 -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 0.700008 -0.394874 -0.392910 -0.400482 -0.818554 0.529299 0.529774 0.456403 0.461218 0.456566 -0.897746 0.488252 -0.904441 0.484173 0.481953 0.476883 -0.914753 0.467906 -0.937985 0.461950 -0.908957 0.464735 -0.898295 0.475270 0.474760 -0.894180 0.471956 0.470723 -0.912664 0.457373 0.466641 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 4.3000 9.3949 9.3929 9.4005 8.8186 0.4707 0.4702 0.5436 0.5388 0.5434 8.8977 0.5117 8.9044 0.5158 0.5180 0.5231 8.9148 0.5321 8.9380 0.5381 8.9090 0.5353 8.8983 0.5247 0.5252 8.8942 0.5280 0.5293 8.9127 0.5426 0.5334 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 0.7000 -0.3949 -0.3929 -0.4005 -0.8186 0.5293 0.5298 0.4564 0.4612 0.4566 -0.8977 0.4883 -0.9044 0.4842 0.4820 0.4769 -0.9148 0.4679 -0.9380 0.4619 -0.9090 0.4647 -0.8983 0.4753 0.4748 -0.8942 0.4720 0.4707 -0.9127 0.4574 0.4666 3.6710 1.0032 1.0044 1.0043 1.8152 0.7396 0.7395 0.8136 0.7789 0.7864 1.7142 0.7862 1.6713 0.7895 0.7530 0.7585 1.6403 0.8080 1.6146 0.8048 1.6402 0.8060 1.6999 0.8003 0.7597 1.6991 0.7622 0.8031 1.6356 0.7804 0.8063 3.6710 1.0032 1.0044 1.0043 1.8152 0.7396 0.7395 0.8136 0.7789 0.7864 1.7142 0.7862 1.6713 0.7895 0.7530 0.7585 1.6403 0.8080 1.6146 0.8048 1.6402 0.8060 1.6999 0.8003 0.7597 1.6991 0.7622 0.8031 1.6356 0.7804 0.8063 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9536 0.9702 0.9313 0.7540 0.4893 0.5177 0.2443 0.2154 0.6867 0.1270 0.7611 0.7612 0.5878 0.7502 0.1116 0.1945 0.6257 0.7564 0.1609 0.6395 0.1692 0.6939 0.1894 0.6746 0.1705 0.1314 0.6072 0.7576 0.7608 0.6282 0.1429 0.7682 0.6633 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013096053 -1010.515923099052 -10.68436 8.12813 -2.55623 19.67425 -17.87963 1.79462 10.17672 -9.66104 0.51567 3.16558 8.04627 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:.823,-1.75,-1.1578;2.1903,-1.6595,-1.3799;.3225,-2.9595,-1.6116;.5516,-1.5958,.2043;.1588,-.6624,-1.9557;-.8816,-.7069,-2.0224;.4309,.2994,-1.7229;-.9142,2.3847,1.1734;3.3304,.4622,-.4301;-1.2777,-1.2248,1.7885;.82,1.707,-1.3401;1.6685,1.5973,-.817;-2.3312,-.7223,-2.125;-2.6486,-.2072,-1.339;1.0519,2.2152,-2.1263;-2.6139,-1.6303,-1.9681;3.0121,1.2577,.0094;2.7151,.9449,.8997;-1.2561,2.6558,.2993;-.5413,2.4095,-.3165;-1.902,-.6271,2.213;-2.3944,-.2287,1.4664;-2.9987,.67,.034;-2.3896,1.4561,.089;-3.8943,1.0211,.0789;-.3037,1.4973,2.6481;-.5047,1.897,3.5008;-.8967,.7093,2.5751;2.1742,.3791,2.4047;1.9671,-.543,2.2215;1.298,.8034,2.5351; 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 1082.2931342181 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 2.060e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.823,-1.75,-1.1578;2.1903,-1.6595,-1.3799;.3225,-2.9595,-1.6116;.5516,-1.5958,.2043;.1588,-.6624,-1.9557;-.8816,-.7069,-2.0224;.4309,.2994,-1.7229;-.9142,2.3847,1.1734;3.3304,.4622,-.4301;-1.2777,-1.2248,1.7885;.82,1.707,-1.3401;1.6685,1.5973,-.817;-2.3312,-.7223,-2.125;-2.6486,-.2072,-1.339;1.0519,2.2152,-2.1263;-2.6139,-1.6303,-1.9681;3.0121,1.2577,.0094;2.7151,.9449,.8997;-1.2561,2.6558,.2993;-.5413,2.4095,-.3165;-1.902,-.6271,2.213;-2.3944,-.2287,1.4664;-2.9987,.67,.034;-2.3896,1.4561,.089;-3.8943,1.0211,.0789;-.3037,1.4973,2.6481;-.5047,1.897,3.5008;-.8967,.7093,2.5751;2.1742,.3791,2.4047;1.9671,-.543,2.2215;1.298,.8034,2.5351; 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 1378.9039 GEPOL Surface-area 1013.5060 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60943368 1082.29313422 -2092.90256789 -3556.81536764 1463.91279974 -0.08002005 -2014.93682303 1004.32738935 2.00625498 61.000130992357 61.000130992357 122.000261984714 -64.265309043671 -5.533665675931 -69.798974719602 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 -681.6577 -681.6122 -681.5858 -531.1541 -530.7271 -530.6017 -530.4905 -530.4261 -530.2168 -530.2091 -530.1328 -529.9648 -192.2336 -35.6747 -34.3669 -34.3336 -31.4889 -30.7438 -30.7031 -30.4479 -30.3145 -30.0872 -30.0497 -29.7640 -29.6518 -17.6993 -17.3776 -16.4457 -16.4263 -16.2866 -16.1822 -16.0787 -15.9748 -15.9233 -15.8524 -15.7807 -15.2983 -15.0196 -13.6492 -13.5459 -13.0896 -12.9808 -12.8791 -12.7101 -12.5471 -12.3799 -12.1754 -12.1710 -12.0671 -11.8343 -11.5462 -11.5117 -11.2525 -10.6044 -10.4178 -10.3224 -10.2581 -10.1157 -10.0889 -9.9847 -9.9233 2.7060 3.7211 3.9631 4.4262 4.8646 5.0589 5.6430 6.4334 6.6567 7.0725 7.5548 7.6626 8.2242 8.3053 8.6854 8.7355 9.1851 9.6203 9.6718 9.9011 10.2753 10.5353 11.3950 12.8976 13.8783 14.9187 21.4181 22.0893 22.6619 22.8989 23.2592 23.6485 24.0407 24.1425 24.4446 24.6123 24.8204 25.1248 25.3714 25.6169 26.0302 26.3240 26.7906 26.7918 27.3978 27.5776 27.9298 28.1298 28.5795 28.6862 29.3020 29.7506 29.8688 30.3334 30.6968 31.0145 31.1363 31.4021 31.6251 31.6929 31.9142 32.2309 32.4502 32.5020 32.6912 33.0345 33.1445 33.3475 33.4418 33.7092 33.9245 34.1786 34.3088 34.8160 35.2114 35.5836 36.1217 36.4245 36.8428 37.1413 37.6203 38.0282 39.0621 39.1145 39.5013 40.4250 41.2245 42.2153 45.2176 45.9708 46.3266 46.9850 47.4517 47.7428 47.8758 47.9411 47.9978 48.0372 48.1498 48.1855 48.2458 48.2706 48.3084 48.3886 48.4204 48.4917 48.5990 48.6392 48.7109 48.7531 48.8381 49.0091 49.0319 49.2196 49.3643 49.5710 50.1154 50.8313 51.5112 52.3465 52.3948 52.7635 53.1371 53.2930 53.7815 53.9344 53.9498 54.6404 55.1708 56.9211 60.2680 66.8262 67.1529 67.6070 67.9471 68.5945 69.0370 69.3565 69.5063 69.6290 69.8786 70.0065 70.2137 73.9757 74.4211 74.5123 74.6364 74.8221 75.5823 75.7490 76.3961 76.9874 80.3940 82.3261 87.9843 88.9271 89.0043 270.2931 687.1686 689.1147 691.0675 693.4844 694.7334 695.2092 696.4574 696.5295 698.5822 890.4573 891.2418 899.2118 -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 0.701307 -0.395479 -0.393483 -0.400510 -0.818583 0.529270 0.529867 0.456396 0.461182 0.456555 -0.897769 0.488198 -0.904337 0.484103 0.481943 0.476878 -0.914637 0.467735 -0.937940 0.461939 -0.908914 0.464738 -0.898266 0.475299 0.474777 -0.894180 0.471931 0.470650 -0.912370 0.457240 0.466460 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 4.2987 9.3955 9.3935 9.4005 8.8186 0.4707 0.4701 0.5436 0.5388 0.5434 8.8978 0.5118 8.9043 0.5159 0.5181 0.5231 8.9146 0.5323 8.9379 0.5381 8.9089 0.5353 8.8983 0.5247 0.5252 8.8942 0.5281 0.5294 8.9124 0.5428 0.5335 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 0.7013 -0.3955 -0.3935 -0.4005 -0.8186 0.5293 0.5299 0.4564 0.4612 0.4566 -0.8978 0.4882 -0.9043 0.4841 0.4819 0.4769 -0.9146 0.4677 -0.9379 0.4619 -0.9089 0.4647 -0.8983 0.4753 0.4748 -0.8942 0.4719 0.4706 -0.9124 0.4572 0.4665 3.6694 1.0025 1.0037 1.0045 1.8152 0.7396 0.7394 0.8136 0.7789 0.7863 1.7142 0.7863 1.6715 0.7896 0.7530 0.7585 1.6405 0.8082 1.6146 0.8048 1.6403 0.8060 1.7000 0.8003 0.7597 1.6991 0.7622 0.8031 1.6361 0.7807 0.8064 3.6694 1.0025 1.0037 1.0045 1.8152 0.7396 0.7394 0.8136 0.7789 0.7863 1.7142 0.7863 1.6715 0.7896 0.7530 0.7585 1.6405 0.8082 1.6146 0.8048 1.6403 0.8060 1.7000 0.8003 0.7597 1.6991 0.7622 0.8031 1.6361 0.7807 0.8064 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9528 0.9694 0.9311 0.7541 0.4893 0.5176 0.2444 0.2153 0.6868 0.1269 0.7611 0.7613 0.5877 0.7502 0.1116 0.1946 0.6257 0.7564 0.1610 0.6396 0.1694 0.6940 0.1893 0.6746 0.1706 0.1314 0.6072 0.7576 0.7608 0.6282 0.1427 0.7682 0.6635 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 25 8 16 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 16 17 17 28 18 19 18 23 20 21 20 27 21 22 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013098185 -1010.515933079906 -10.68111 8.12233 -2.55878 19.68000 -17.87562 1.80438 10.18726 -9.67039 0.51688 3.17337 8.06607 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:.823,-1.75,-1.1578;2.1903,-1.6595,-1.3799;.3225,-2.9595,-1.6116;.5516,-1.5958,.2043;.1588,-.6624,-1.9557;-.8816,-.7069,-2.0224;.4309,.2994,-1.7229;-.9142,2.3847,1.1734;3.3304,.4622,-.4301;-1.2777,-1.2248,1.7885;.82,1.707,-1.3401;1.6685,1.5973,-.817;-2.3312,-.7223,-2.125;-2.6486,-.2072,-1.339;1.0519,2.2152,-2.1263;-2.6139,-1.6303,-1.9681;3.0121,1.2577,.0094;2.7151,.9449,.8997;-1.2561,2.6558,.2993;-.5413,2.4095,-.3165;-1.902,-.6271,2.213;-2.3944,-.2287,1.4664;-2.9987,.67,.034;-2.3896,1.4561,.089;-3.8943,1.0211,.0789;-.3037,1.4973,2.6481;-.5047,1.897,3.5008;-.8967,.7093,2.5751;2.1742,.3791,2.4047;1.9671,-.543,2.2215;1.298,.8034,2.5351; 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 1082.2931342181 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 2.060e-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 0.019 sec Total time needed 0.035 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:.823,-1.75,-1.1578;2.1903,-1.6595,-1.3799;.3225,-2.9595,-1.6116;.5516,-1.5958,.2043;.1588,-.6624,-1.9557;-.8816,-.7069,-2.0224;.4309,.2994,-1.7229;-.9142,2.3847,1.1734;3.3304,.4622,-.4301;-1.2777,-1.2248,1.7885;.82,1.707,-1.3401;1.6685,1.5973,-.817;-2.3312,-.7223,-2.125;-2.6486,-.2072,-1.339;1.0519,2.2152,-2.1263;-2.6139,-1.6303,-1.9681;3.0121,1.2577,.0094;2.7151,.9449,.8997;-1.2561,2.6558,.2993;-.5413,2.4095,-.3165;-1.902,-.6271,2.213;-2.3944,-.2287,1.4664;-2.9987,.67,.034;-2.3896,1.4561,.089;-3.8943,1.0211,.0789;-.3037,1.4973,2.6481;-.5047,1.897,3.5008;-.8967,.7093,2.5751;2.1742,.3791,2.4047;1.9671,-.543,2.2215;1.298,.8034,2.5351; 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 1378.9039 GEPOL Surface-area 1013.5060 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60946300 1082.29313422 -2092.90259722 -3556.81698139 1463.91438417 -0.08002095 -2014.93882845 1004.32936545 2.00625303 61.000130991980 61.000130991980 122.000261983959 -64.265362651780 -5.533667804925 -69.799030456705 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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