Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0942,-1.1767,1.5521;-.8673,-.8394,.5936;-.5318,-1.8154,2.6303;1.013,-2.0992,.9841;.767,.0484,1.947;1.4584,-.1038,2.6012;-1.217,3.0703,1.4142;-.2685,-2.1001,-2.3239;-1.4383,3.5898,.598;-.6869,2.9496,-.5213;-.62,-3.3989,-1.2499;-1.4747,-3.1483,-.8821;-1.0699,4.4683,.7444;.0019,-3.1951,-.5395;-.0103,-1.3121,-2.86;-.0261,-1.6016,-3.7786;1.8135,1.3843,-.2557;2.0811,.6229,-.8275;1.4847,.9615,.5643;2.4413,-.8049,-1.7057;2.4232,-1.4484,-.9889;1.6085,-.9711,-2.1929;-1.6711,.7149,-2.2849;-1.0908,-.0464,-2.5292;-2.213,.3903,-1.5563;-.1638,2.4947,-1.2844;.6695,2.0177,-.8611;-.7711,1.7755,-1.6961;-.8303,2.1568,2.755;-.2582,1.4123,2.476;-1.6519,1.7348,3.0297; 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 1076.7379981643 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 2.094e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0942,-1.1767,1.5521;-.8673,-.8394,.5936;-.5318,-1.8154,2.6303;1.013,-2.0992,.9841;.767,.0484,1.947;1.4584,-.1038,2.6012;-1.217,3.0703,1.4142;-.2685,-2.1001,-2.3239;-1.4383,3.5898,.598;-.6869,2.9496,-.5213;-.62,-3.3989,-1.2499;-1.4747,-3.1483,-.8821;-1.0699,4.4683,.7444;.0019,-3.1951,-.5395;-.0103,-1.3121,-2.86;-.0261,-1.6016,-3.7786;1.8135,1.3843,-.2557;2.0811,.6229,-.8275;1.4847,.9615,.5643;2.4413,-.8049,-1.7057;2.4232,-1.4484,-.9889;1.6085,-.9711,-2.1929;-1.6711,.7149,-2.2849;-1.0908,-.0464,-2.5292;-2.213,.3903,-1.5563;-.1638,2.4947,-1.2844;.6695,2.0177,-.8611;-.7711,1.7755,-1.6961;-.8303,2.1568,2.755;-.2582,1.4123,2.476;-1.6519,1.7348,3.0297; 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 1382.1588 GEPOL Surface-area 1023.6518 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60742608 1076.73799816 -2087.34542425 -3546.23201998 1458.88659573 -0.07870447 -2014.93115472 1004.32372864 2.00625665 61.000015641874 61.000015641874 122.000031283749 -64.264816230118 -5.532412928626 -69.797229158744 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 -681.4110 -681.2832 -681.2127 -531.1646 -530.5858 -530.5743 -530.4827 -530.4276 -530.2567 -530.2502 -530.1973 -530.1625 -191.6923 -35.2728 -33.9899 -33.9189 -31.6857 -30.7873 -30.5257 -30.4533 -30.4069 -30.1681 -29.9877 -29.8661 -29.6910 -17.0695 -16.9924 -16.9649 -16.3398 -16.2509 -16.2240 -16.1863 -16.1086 -15.9476 -15.9386 -15.6594 -14.9171 -14.7624 -13.5444 -13.3260 -13.2766 -12.8390 -12.6832 -12.5537 -12.4909 -12.4017 -12.3150 -12.0353 -11.8443 -11.7166 -11.6530 -11.2199 -10.8905 -10.4930 -10.4219 -10.3721 -10.2704 -10.2138 -10.1579 -10.0390 -9.9007 2.7571 3.6403 4.1001 4.4378 4.7701 4.9196 5.2674 6.0428 6.7186 7.5199 7.6801 7.7880 8.0159 8.1169 8.6396 9.0379 9.2558 9.6517 9.7458 10.5245 10.5453 11.0325 12.9862 13.3469 13.5740 15.3213 20.6877 21.6960 22.5042 22.7409 23.1102 23.3702 23.5774 23.7151 24.2201 24.2278 24.8365 25.3601 25.5071 25.8164 25.9491 26.4077 26.5378 26.8015 27.1493 27.2839 27.6708 28.1309 28.4212 28.5804 28.7303 29.2421 29.5291 30.0377 30.2588 30.6034 31.2373 31.3303 31.4623 31.6349 32.0104 32.1602 32.2041 32.5088 33.0624 33.0782 33.1256 33.4121 33.4673 33.8404 34.1867 34.6579 34.8294 35.1534 35.5068 35.6946 35.9968 36.6014 36.9286 37.5910 37.8789 38.1119 38.8055 39.1952 40.4633 40.7276 41.4444 42.3636 45.7494 46.3670 46.8227 46.9695 46.9932 47.4629 47.6729 47.7967 47.9236 47.9539 48.0265 48.1141 48.2035 48.2688 48.3100 48.3544 48.4153 48.4401 48.5420 48.6110 48.6497 48.9261 49.1856 49.2407 49.4010 49.4548 49.5751 49.8075 50.0515 50.2316 51.1791 51.6531 51.7712 52.5318 52.9174 53.1577 53.3714 53.7845 53.9736 54.6360 56.4447 57.0502 63.2943 65.7857 66.1550 67.1473 67.6173 67.8598 68.4606 68.6498 68.9597 69.1994 70.7924 71.8059 72.6011 73.2720 73.9834 74.3522 74.5739 74.8454 75.3325 75.7805 76.0301 79.0154 79.6457 84.4091 87.4371 89.0846 89.2503 270.8345 687.6067 689.6200 690.8727 692.4469 694.3867 695.4027 695.7661 696.7053 698.7911 890.3863 891.1279 899.2285 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 O H O H H H O H O H H O H H O H H O H H O H H 0.680797 -0.415749 -0.408142 -0.427968 -0.762263 0.478786 0.476324 0.477004 -0.909438 0.502952 -0.880326 0.471535 0.472088 0.474087 -0.890459 0.477086 -0.943478 0.467720 0.480124 -0.909343 0.457080 0.465979 -0.905780 0.480507 0.469615 -0.919702 0.503374 0.502857 -0.911564 0.481616 0.464680 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3192 9.4157 9.4081 9.4280 8.7623 0.5212 0.5237 0.5230 8.9094 0.4970 8.8803 0.5285 0.5279 0.5259 8.8905 0.5229 8.9435 0.5323 0.5199 8.9093 0.5429 0.5340 8.9058 0.5195 0.5304 8.9197 0.4966 0.4971 8.9116 0.5184 0.5353 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6808 -0.4157 -0.4081 -0.4280 -0.7623 0.4788 0.4763 0.4770 -0.9094 0.5030 -0.8803 0.4715 0.4721 0.4741 -0.8905 0.4771 -0.9435 0.4677 0.4801 -0.9093 0.4571 0.4660 -0.9058 0.4805 0.4696 -0.9197 0.5034 0.5029 -0.9116 0.4816 0.4647 3.6959 0.9766 0.9920 0.9720 1.8962 0.7517 0.7997 0.7958 1.6552 0.7738 1.6794 0.7647 0.7619 0.7814 1.7121 0.7573 1.6254 0.8094 0.7911 1.6421 0.7850 0.8054 1.6626 0.7926 0.7675 1.6540 0.7717 0.7746 1.6424 0.7895 0.7681 3.6959 0.9766 0.9920 0.9720 1.8962 0.7517 0.7997 0.7958 1.6552 0.7738 1.6794 0.7647 0.7619 0.7814 1.7121 0.7573 1.6254 0.8094 0.7911 1.6421 0.7850 0.8054 1.6626 0.7926 0.7675 1.6540 0.7717 0.7746 1.6424 0.7895 0.7681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9227 0.9624 0.8553 0.8574 0.7425 0.1257 0.1254 0.6244 0.1736 0.1610 0.6305 0.2349 0.7618 0.5377 0.7602 0.7209 0.7557 0.1324 0.1519 0.6411 0.6596 0.2598 0.1686 0.7617 0.6726 0.6385 0.7600 0.2288 0.5090 0.5444 0.6581 0.7692 0 1 0 2 0 3 0 4 4 5 4 18 4 29 6 8 6 28 7 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 21 14 23 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.012858506 -1010.516537609220 -0.48875 -0.54120 -1.02995 12.80409 -12.28617 0.51792 -13.65221 12.69628 -0.95593 1.49761 3.80663 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0918,-1.1788,1.5533;-.8704,-.8443,.5948;-.5339,-1.8138,2.6353;1.0091,-2.1047,.9868;.7645,.0493,1.9451;1.456,-.0991,2.5994;-1.215,3.0705,1.4131;-.2682,-2.101,-2.3257;-1.438,3.5894,.5965;-.6836,2.9541,-.5233;-.6154,-3.3997,-1.2521;-1.472,-3.154,-.8862;-1.0698,4.4675,.7433;.0036,-3.1943,-.5402;-.0105,-1.3116,-2.86;-.0253,-1.5996,-3.7791;1.8146,1.384,-.2561;2.081,.6216,-.827;1.4862,.9624,.5651;2.4411,-.8029,-1.708;2.4234,-1.447,-.992;1.6076,-.9706,-2.1941;-1.6732,.7149,-2.2838;-1.0919,-.0454,-2.5285;-2.2114,.3891,-1.5538;-.1625,2.4944,-1.2855;.6691,2.0154,-.8608;-.7727,1.776,-1.6941;-.8295,2.1578,2.7551;-.2586,1.4115,2.4797;-1.6505,1.7398,3.0343; 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 1076.4270500381 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 2.104e-02 Time for diagonalization 0.020 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 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0918,-1.1788,1.5533;-.8704,-.8443,.5948;-.5339,-1.8138,2.6353;1.0091,-2.1047,.9868;.7645,.0493,1.9451;1.456,-.0991,2.5994;-1.215,3.0705,1.4131;-.2682,-2.101,-2.3257;-1.438,3.5894,.5965;-.6836,2.9541,-.5233;-.6154,-3.3997,-1.2521;-1.472,-3.154,-.8862;-1.0698,4.4675,.7433;.0036,-3.1943,-.5402;-.0105,-1.3116,-2.86;-.0253,-1.5996,-3.7791;1.8146,1.384,-.2561;2.081,.6216,-.827;1.4862,.9624,.5651;2.4411,-.8029,-1.708;2.4234,-1.447,-.992;1.6076,-.9706,-2.1941;-1.6732,.7149,-2.2838;-1.0919,-.0454,-2.5285;-2.2114,.3891,-1.5538;-.1625,2.4944,-1.2855;.6691,2.0154,-.8608;-.7727,1.776,-1.6941;-.8295,2.1578,2.7551;-.2586,1.4115,2.4797;-1.6505,1.7398,3.0343; 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 2202 GEPOL Volume 1382.4573 GEPOL Surface-area 1024.0606 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60733969 1076.42705004 -2087.03438973 -3545.60695874 1458.57256901 -0.07879832 -2014.92913198 1004.32179229 2.00625850 61.000013264003 61.000013264003 122.000026528007 -64.264731915046 -5.532351378099 -69.797083293146 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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-16.1870 -16.1122 -15.9536 -15.9342 -15.6578 -14.9120 -14.7596 -13.5458 -13.3286 -13.2745 -12.8414 -12.6834 -12.5533 -12.4939 -12.4004 -12.3154 -12.0350 -11.8453 -11.7160 -11.6544 -11.2200 -10.8891 -10.4944 -10.4221 -10.3731 -10.2729 -10.2141 -10.1592 -10.0388 -9.9025 2.7581 3.6425 4.1004 4.4409 4.7722 4.9227 5.2705 6.0467 6.7235 7.5198 7.6772 7.7864 8.0140 8.1138 8.6403 9.0347 9.2507 9.6578 9.7376 10.5187 10.5399 11.0115 12.9617 13.3384 13.5647 15.3010 20.6916 21.7013 22.4913 22.7416 23.1083 23.3666 23.5835 23.7088 24.2192 24.2301 24.8385 25.3655 25.5098 25.8210 25.9495 26.4079 26.5385 26.8063 27.1567 27.2936 27.6728 28.1371 28.4229 28.5863 28.7345 29.2431 29.5342 30.0433 30.2625 30.6102 31.2407 31.3428 31.4525 31.6357 32.0144 32.1656 32.2071 32.5047 33.0671 33.0896 33.1229 33.4175 33.4678 33.8343 34.1840 34.6607 34.8294 35.1516 35.5094 35.6862 36.0000 36.5958 36.9284 37.5931 37.8642 38.1028 38.8094 39.1779 40.4535 40.7116 41.4432 42.3676 45.7151 46.3673 46.8089 46.9694 46.9930 47.4576 47.6724 47.7968 47.9187 47.9540 48.0198 48.1127 48.2015 48.2629 48.3088 48.3531 48.4161 48.4410 48.5421 48.6052 48.6438 48.9227 49.1802 49.2322 49.3800 49.4460 49.5667 49.8091 50.0259 50.2130 51.1735 51.6530 51.7526 52.5196 52.9098 53.1560 53.3649 53.7745 53.9757 54.6277 56.4207 57.0223 63.2347 65.8122 66.1359 67.1363 67.5980 67.8673 68.4765 68.6604 68.9804 69.2080 70.7799 71.7852 72.6224 73.2832 73.9632 74.3451 74.5909 74.8484 75.3233 75.7866 76.0212 78.9952 79.6281 84.3745 87.4020 89.0790 89.2204 270.7935 687.6172 689.6190 690.8662 692.4507 694.3833 695.4038 695.7665 696.7105 698.7899 890.3763 891.1029 899.1930 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 O H O H H H O H O H H O H H O H H O H H O H H 0.682438 -0.415536 -0.408821 -0.428209 -0.762860 0.478718 0.476352 0.477072 -0.909325 0.502962 -0.880405 0.471484 0.472055 0.474065 -0.890502 0.477052 -0.943508 0.467726 0.479991 -0.909246 0.457090 0.465991 -0.905738 0.480468 0.469557 -0.919679 0.503343 0.502845 -0.911656 0.481649 0.464627 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3176 9.4155 9.4088 9.4282 8.7629 0.5213 0.5236 0.5229 8.9093 0.4970 8.8804 0.5285 0.5279 0.5259 8.8905 0.5229 8.9435 0.5323 0.5200 8.9092 0.5429 0.5340 8.9057 0.5195 0.5304 8.9197 0.4967 0.4972 8.9117 0.5184 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6824 -0.4155 -0.4088 -0.4282 -0.7629 0.4787 0.4764 0.4771 -0.9093 0.5030 -0.8804 0.4715 0.4721 0.4741 -0.8905 0.4771 -0.9435 0.4677 0.4800 -0.9092 0.4571 0.4660 -0.9057 0.4805 0.4696 -0.9197 0.5033 0.5028 -0.9117 0.4816 0.4646 3.6937 0.9770 0.9912 0.9719 1.8956 0.7517 0.7996 0.7957 1.6555 0.7737 1.6793 0.7647 0.7618 0.7816 1.7120 0.7573 1.6254 0.8094 0.7912 1.6423 0.7848 0.8054 1.6626 0.7926 0.7675 1.6541 0.7717 0.7746 1.6421 0.7895 0.7681 3.6937 0.9770 0.9912 0.9719 1.8956 0.7517 0.7996 0.7957 1.6555 0.7737 1.6793 0.7647 0.7618 0.7816 1.7120 0.7573 1.6254 0.8094 0.7912 1.6423 0.7848 0.8054 1.6626 0.7926 0.7675 1.6540 0.7717 0.7746 1.6421 0.7895 0.7681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9231 0.9614 0.8551 0.8564 0.7426 0.1258 0.1255 0.6245 0.1735 0.1611 0.6304 0.2350 0.7619 0.5376 0.7602 0.7207 0.7558 0.1326 0.1518 0.6409 0.6597 0.2599 0.1687 0.7619 0.6725 0.6387 0.7600 0.2286 0.5089 0.5446 0.6580 0.7692 0 1 0 2 0 3 0 4 4 5 4 18 4 29 6 8 6 28 7 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 21 14 23 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.012852218 -1010.516523244461 -0.46197 -0.56187 -1.02385 12.83051 -12.30445 0.52606 -13.66632 12.71573 -0.95058 1.49285 3.79452 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0865,-1.1818,1.5552;-.876,-.8496,.597;-.5376,-1.818,2.6392;1.0051,-2.107,.9885;.7577,.0498,1.9466;1.4504,-.0945,2.5999;-1.213,3.0725,1.4139;-.2661,-2.1029,-2.3263;-1.4351,3.5899,.5956;-.6852,2.9528,-.525;-.61,-3.4039,-1.2558;-1.4655,-3.1573,-.889;-1.0638,4.4667,.7417;.0103,-3.1991,-.5453;-.0105,-1.3121,-2.8598;-.0258,-1.599,-3.7791;1.8144,1.3832,-.2541;2.0806,.6215,-.8262;1.4823,.9603,.5654;2.4402,-.7984,-1.712;2.4228,-1.4448,-.9982;1.606,-.9671,-2.1972;-1.6751,.7143,-2.2819;-1.0955,-.0477,-2.5247;-2.2129,.3897,-1.5515;-.1613,2.4947,-1.2869;.6738,2.0202,-.8633;-.7683,1.7728,-1.6931;-.8275,2.1624,2.7596;-.2566,1.4176,2.4807;-1.6485,1.7456,3.0377; 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 1075.9029462289 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 2.116e-02 Time for diagonalization 0.020 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 0.031 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0865,-1.1818,1.5552;-.876,-.8496,.597;-.5376,-1.818,2.6392;1.0051,-2.107,.9885;.7577,.0498,1.9466;1.4504,-.0945,2.5999;-1.213,3.0725,1.4139;-.2661,-2.1029,-2.3263;-1.4351,3.5899,.5956;-.6852,2.9528,-.525;-.61,-3.4039,-1.2558;-1.4655,-3.1573,-.889;-1.0638,4.4667,.7417;.0103,-3.1991,-.5453;-.0105,-1.3121,-2.8598;-.0258,-1.599,-3.7791;1.8144,1.3832,-.2541;2.0806,.6215,-.8262;1.4823,.9603,.5654;2.4402,-.7984,-1.712;2.4228,-1.4448,-.9982;1.606,-.9671,-2.1972;-1.6751,.7143,-2.2819;-1.0955,-.0477,-2.5247;-2.2129,.3897,-1.5515;-.1613,2.4947,-1.2869;.6738,2.0202,-.8633;-.7683,1.7728,-1.6931;-.8275,2.1624,2.7596;-.2566,1.4176,2.4807;-1.6485,1.7456,3.0377; 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 2202 GEPOL Volume 1383.1309 GEPOL Surface-area 1024.9539 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1010.60717952 1075.90294623 -2086.51012575 -3544.54287426 1458.03274851 -0.07895372 -2014.92362727 1004.31644775 2.00626369 61.000010185509 61.000010185509 122.000020371017 -64.264236792092 -5.532206278072 -69.796443070165 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 -681.4088 -681.2983 -681.2092 -531.1702 -530.5826 -530.5713 -530.4809 -530.4398 -530.2455 -530.2451 -530.1967 -530.1612 -191.7127 -35.2654 -33.9941 -33.9085 -31.6839 -30.7924 -30.5328 -30.4535 -30.4128 -30.1717 -29.9920 -29.8663 -29.6813 -17.0697 -16.9854 -16.9638 -16.3388 -16.2460 -16.2155 -16.1873 -16.1152 -15.9570 -15.9265 -15.6565 -14.9081 -14.7603 -13.5468 -13.3293 -13.2721 -12.8408 -12.6855 -12.5515 -12.4974 -12.4004 -12.3169 -12.0388 -11.8485 -11.7165 -11.6591 -11.2221 -10.8842 -10.4960 -10.4208 -10.3743 -10.2748 -10.2111 -10.1569 -10.0382 -9.9006 2.7570 3.6422 4.1003 4.4432 4.7717 4.9261 5.2740 6.0468 6.7264 7.5187 7.6704 7.7839 8.0172 8.1118 8.6343 9.0272 9.2362 9.6563 9.7308 10.5042 10.5305 10.9867 12.9327 13.3216 13.5459 15.2776 20.6912 21.7024 22.4839 22.7449 23.1068 23.3631 23.5926 23.7044 24.2150 24.2357 24.8394 25.3729 25.5059 25.8313 25.9516 26.4089 26.5394 26.8058 27.1592 27.2994 27.6718 28.1328 28.4266 28.5879 28.7468 29.2471 29.5436 30.0465 30.2658 30.6176 31.2459 31.3431 31.4556 31.6315 32.0245 32.1659 32.2150 32.4921 33.0661 33.0975 33.1246 33.4176 33.4675 33.8369 34.1868 34.6510 34.8271 35.1476 35.5126 35.6843 36.0003 36.5898 36.9221 37.5916 37.8526 38.1065 38.8086 39.1453 40.4198 40.7177 41.4319 42.3701 45.6792 46.3653 46.7892 46.9678 46.9923 47.4519 47.6711 47.7957 47.9196 47.9513 48.0189 48.1075 48.1988 48.2586 48.3067 48.3530 48.4146 48.4419 48.5430 48.6056 48.6402 48.9144 49.1747 49.2207 49.3575 49.4350 49.5520 49.7930 50.0067 50.2014 51.1679 51.6546 51.7302 52.5021 52.9080 53.1517 53.3554 53.7657 53.9673 54.6227 56.3931 57.0024 63.1563 65.8095 66.1180 67.1193 67.5499 67.8646 68.4747 68.6842 68.9685 69.2130 70.7634 71.7465 72.6370 73.2876 73.9592 74.3445 74.6098 74.8633 75.3010 75.7793 75.9823 78.9583 79.6319 84.3298 87.3599 89.0670 89.1918 270.7467 687.6113 689.6133 690.8599 692.4501 694.3750 695.3932 695.7643 696.7119 698.7738 890.3658 891.0668 899.1573 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 O H O H H H O H O H H O H H O H H O H H O H H 0.684421 -0.414980 -0.409786 -0.428487 -0.763810 0.478629 0.476334 0.477120 -0.909128 0.503028 -0.880347 0.471524 0.472114 0.473943 -0.890529 0.477011 -0.943663 0.467757 0.479905 -0.909159 0.457055 0.466017 -0.905593 0.480392 0.469444 -0.919596 0.503315 0.502731 -0.911665 0.481423 0.464581 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3156 9.4150 9.4098 9.4285 8.7638 0.5214 0.5237 0.5229 8.9091 0.4970 8.8803 0.5285 0.5279 0.5261 8.8905 0.5230 8.9437 0.5322 0.5201 8.9092 0.5429 0.5340 8.9056 0.5196 0.5306 8.9196 0.4967 0.4973 8.9117 0.5186 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6844 -0.4150 -0.4098 -0.4285 -0.7638 0.4786 0.4763 0.4771 -0.9091 0.5030 -0.8803 0.4715 0.4721 0.4739 -0.8905 0.4770 -0.9437 0.4678 0.4799 -0.9092 0.4571 0.4660 -0.9056 0.4804 0.4694 -0.9196 0.5033 0.5027 -0.9117 0.4814 0.4646 3.6911 0.9779 0.9899 0.9716 1.8946 0.7517 0.7996 0.7956 1.6559 0.7736 1.6793 0.7646 0.7618 0.7817 1.7120 0.7573 1.6252 0.8093 0.7913 1.6425 0.7846 0.8053 1.6628 0.7927 0.7676 1.6543 0.7718 0.7748 1.6420 0.7898 0.7682 3.6911 0.9779 0.9899 0.9716 1.8946 0.7517 0.7996 0.7956 1.6559 0.7736 1.6793 0.7646 0.7618 0.7817 1.7120 0.7573 1.6252 0.8093 0.7913 1.6425 0.7846 0.8053 1.6628 0.7927 0.7676 1.6543 0.7718 0.7748 1.6420 0.7898 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9240 0.9600 0.8552 0.8550 0.7426 0.1258 0.1257 0.6247 0.1734 0.1612 0.6303 0.2351 0.7618 0.5373 0.7602 0.7209 0.7558 0.1329 0.1515 0.6406 0.6597 0.2599 0.1690 0.7622 0.6722 0.6391 0.7601 0.2283 0.5090 0.5449 0.6581 0.7692 0 1 0 2 0 3 0 4 4 5 4 18 4 29 6 8 6 28 7 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 21 14 23 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.012842990 -1010.516488017827 -0.41408 -0.59699 -1.01107 12.86357 -12.33023 0.53333 -13.69356 12.72854 -0.96502 1.49599 3.80250 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0835,-1.1829,1.5558;-.8786,-.8512,.5975;-.5405,-1.8188,2.6402;1.0026,-2.1079,.9898;.7549,.0491,1.9469;1.4476,-.0944,2.6004;-1.2115,3.0732,1.4129;-.2653,-2.1031,-2.3261;-1.4335,3.5906,.5947;-.6837,2.9541,-.5253;-.6053,-3.4062,-1.2576;-1.4619,-3.1616,-.8916;-1.0627,4.4676,.7416;.0138,-3.2007,-.5461;-.0105,-1.3122,-2.8598;-.0258,-1.5993,-3.779;1.8141,1.3823,-.2538;2.0806,.6213,-.8268;1.4826,.9587,.5656;2.4399,-.7965,-1.7147;2.4225,-1.4432,-1.0011;1.6052,-.9651,-2.1993;-1.6761,.7138,-2.28;-1.0957,-.0469,-2.5242;-2.2123,.3876,-1.5491;-.1602,2.4948,-1.2869;.6714,2.016,-.8614;-.7699,1.776,-1.6941;-.8255,2.1655,2.7603;-.257,1.4186,2.4817;-1.6473,1.7516,3.0412; 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 1075.7589329256 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 2.119e-02 Time for diagonalization 0.019 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 0.032 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0835,-1.1829,1.5558;-.8786,-.8512,.5975;-.5405,-1.8188,2.6402;1.0026,-2.1079,.9898;.7549,.0491,1.9469;1.4476,-.0944,2.6004;-1.2115,3.0732,1.4129;-.2653,-2.1031,-2.3261;-1.4335,3.5906,.5947;-.6837,2.9541,-.5253;-.6053,-3.4062,-1.2576;-1.4619,-3.1616,-.8916;-1.0627,4.4676,.7416;.0138,-3.2007,-.5461;-.0105,-1.3122,-2.8598;-.0258,-1.5993,-3.779;1.8141,1.3823,-.2538;2.0806,.6213,-.8268;1.4826,.9587,.5656;2.4399,-.7965,-1.7147;2.4225,-1.4432,-1.0011;1.6052,-.9651,-2.1993;-1.6761,.7138,-2.28;-1.0957,-.0469,-2.5242;-2.2123,.3876,-1.5491;-.1602,2.4948,-1.2869;.6714,2.016,-.8614;-.7699,1.776,-1.6941;-.8255,2.1655,2.7603;-.257,1.4186,2.4817;-1.6473,1.7516,3.0412; 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 1383.3562 GEPOL Surface-area 1025.2676 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60715065 1075.75893293 -2086.36608357 -3544.25691022 1457.89082664 -0.07899454 -2014.92249336 1004.31534271 2.00626477 61.000011071498 61.000011071498 122.000022142997 -64.264106401587 -5.532196202570 -69.796302604157 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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47.4500 47.6719 47.7989 47.9182 47.9549 48.0193 48.1092 48.1991 48.2585 48.3077 48.3555 48.4155 48.4428 48.5441 48.6018 48.6415 48.9144 49.1739 49.2211 49.3556 49.4339 49.5467 49.7998 50.0035 50.1960 51.1634 51.6563 51.7172 52.5014 52.9059 53.1541 53.3557 53.7662 53.9766 54.6185 56.3850 56.9966 63.1394 65.8117 66.1193 67.1188 67.5394 67.8627 68.4710 68.6688 68.9635 69.2107 70.7621 71.7391 72.6347 73.2868 73.9552 74.3495 74.6193 74.8590 75.2979 75.7772 75.9826 78.9530 79.6427 84.3213 87.3565 89.0649 89.1877 270.7387 687.6121 689.6140 690.8622 692.4529 694.3708 695.3983 695.7645 696.7095 698.7817 890.3638 891.0628 899.1524 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.684746 -0.414507 -0.410114 -0.428468 -0.764140 0.478600 0.476229 0.477107 -0.909017 0.503068 -0.880267 0.471525 0.472156 0.473881 -0.890560 0.476994 -0.943675 0.467814 0.479795 -0.909115 0.457028 0.466060 -0.905524 0.480254 0.469429 -0.919520 0.503318 0.502621 -0.911619 0.481328 0.464570 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3153 9.4145 9.4101 9.4285 8.7641 0.5214 0.5238 0.5229 8.9090 0.4969 8.8803 0.5285 0.5278 0.5261 8.8906 0.5230 8.9437 0.5322 0.5202 8.9091 0.5430 0.5339 8.9055 0.5197 0.5306 8.9195 0.4967 0.4974 8.9116 0.5187 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6847 -0.4145 -0.4101 -0.4285 -0.7641 0.4786 0.4762 0.4771 -0.9090 0.5031 -0.8803 0.4715 0.4722 0.4739 -0.8906 0.4770 -0.9437 0.4678 0.4798 -0.9091 0.4570 0.4661 -0.9055 0.4803 0.4694 -0.9195 0.5033 0.5026 -0.9116 0.4813 0.4646 3.6905 0.9785 0.9895 0.9716 1.8942 0.7517 0.7997 0.7956 1.6560 0.7735 1.6795 0.7646 0.7617 0.7818 1.7120 0.7573 1.6251 0.8093 0.7914 1.6426 0.7845 0.8053 1.6629 0.7928 0.7676 1.6544 0.7718 0.7750 1.6420 0.7899 0.7682 3.6905 0.9785 0.9895 0.9716 1.8942 0.7517 0.7997 0.7956 1.6560 0.7735 1.6795 0.7646 0.7617 0.7818 1.7120 0.7573 1.6251 0.8093 0.7914 1.6426 0.7845 0.8053 1.6629 0.7928 0.7676 1.6544 0.7718 0.7750 1.6420 0.7899 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9247 0.9594 0.8554 0.8546 0.7425 0.1258 0.1258 0.6247 0.1735 0.1613 0.6302 0.2352 0.7618 0.5372 0.7602 0.7210 0.7558 0.1331 0.1513 0.6404 0.6599 0.2601 0.1692 0.7624 0.6720 0.6394 0.7601 0.2281 0.5088 0.5454 0.6581 0.7693 0 1 0 2 0 3 0 4 4 5 4 18 4 29 6 8 6 28 7 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 21 14 23 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.012839878 -1010.516481168443 -0.39321 -0.62047 -1.01369 12.87336 -12.33863 0.53473 -13.69903 12.73520 -0.96384 1.49749 3.80631 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0763,-1.1862,1.5573;-.8867,-.8582,.5995;-.5463,-1.8182,2.6445;.996,-2.1116,.9943;.7476,.0468,1.9447;1.4406,-.0947,2.599;-1.2055,3.076,1.4113;-.2608,-2.1061,-2.3282;-1.4295,3.5921,.5931;-.6787,2.9566,-.5246;-.5932,-3.411,-1.2618;-1.4532,-3.174,-.8979;-1.0596,4.4699,.7391;.022,-3.2032,-.5471;-.0113,-1.3118,-2.8597;-.025,-1.5962,-3.7799;1.8125,1.3804,-.2527;2.0779,.6195,-.8266;1.4774,.9574,.5651;2.438,-.7912,-1.7205;2.4253,-1.441,-1.0093;1.6029,-.9618,-2.204;-1.6792,.7127,-2.2748;-1.0982,-.0465,-2.5221;-2.2119,.385,-1.5413;-.1585,2.495,-1.2875;.673,2.0157,-.8624;-.7707,1.777,-1.6908;-.8211,2.1727,2.7609;-.2593,1.4194,2.4852;-1.645,1.7663,3.0492; 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 1075.4854419567 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 2.119e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.023 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0763,-1.1862,1.5573;-.8867,-.8582,.5995;-.5463,-1.8182,2.6445;.996,-2.1116,.9943;.7476,.0468,1.9447;1.4406,-.0947,2.599;-1.2055,3.076,1.4113;-.2608,-2.1061,-2.3282;-1.4295,3.5921,.5931;-.6787,2.9566,-.5246;-.5932,-3.411,-1.2618;-1.4532,-3.174,-.8979;-1.0596,4.4699,.7391;.022,-3.2032,-.5471;-.0113,-1.3118,-2.8597;-.025,-1.5962,-3.7799;1.8125,1.3804,-.2527;2.0779,.6195,-.8266;1.4774,.9574,.5651;2.438,-.7912,-1.7205;2.4253,-1.441,-1.0093;1.6029,-.9618,-2.204;-1.6792,.7127,-2.2748;-1.0982,-.0465,-2.5221;-2.2119,.385,-1.5413;-.1585,2.495,-1.2875;.673,2.0157,-.8624;-.7707,1.777,-1.6908;-.8211,2.1727,2.7609;-.2593,1.4194,2.4852;-1.645,1.7663,3.0492; 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 1383.8547 GEPOL Surface-area 1026.0109 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60719568 1075.48544196 -2086.09263764 -3543.72491530 1457.63227767 -0.07907228 -2014.92172571 1004.31453003 2.00626563 61.000006090386 61.000006090386 122.000012180772 -64.263855742982 -5.532239600770 -69.796095343752 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 -681.4120 -681.3002 -681.2056 -531.1706 -530.5798 -530.5692 -530.4781 -530.4402 -530.2461 -530.2451 -530.1995 -530.1594 -191.7131 -35.2701 -34.0011 -33.9083 -31.6886 -30.7875 -30.5300 -30.4524 -30.4071 -30.1660 -29.9877 -29.8627 -29.6758 -17.0707 -16.9879 -16.9611 -16.3341 -16.2390 -16.2122 -16.1848 -16.1110 -15.9544 -15.9254 -15.6578 -14.9104 -14.7648 -13.5485 -13.3300 -13.2675 -12.8408 -12.6876 -12.5538 -12.4975 -12.3999 -12.3164 -12.0360 -11.8452 -11.7195 -11.6631 -11.2225 -10.8773 -10.4941 -10.4184 -10.3716 -10.2741 -10.2110 -10.1536 -10.0386 -9.8967 2.7559 3.6388 4.0993 4.4424 4.7659 4.9242 5.2690 6.0487 6.7266 7.5095 7.6700 7.7878 8.0033 8.1140 8.6401 9.0285 9.2259 9.6643 9.7305 10.5049 10.5403 10.9759 12.9317 13.3247 13.5495 15.2837 20.6910 21.7036 22.4636 22.7425 23.0987 23.3633 23.5992 23.7074 24.2057 24.2401 24.8347 25.3819 25.5004 25.8266 25.9535 26.4052 26.5355 26.8056 27.1608 27.2970 27.6711 28.1237 28.4341 28.5887 28.7492 29.2514 29.5434 30.0381 30.2683 30.6293 31.2509 31.3568 31.4507 31.6298 32.0226 32.1697 32.2152 32.4926 33.0688 33.1005 33.1307 33.4214 33.4673 33.8329 34.1877 34.6468 34.8251 35.1555 35.5104 35.6719 36.0148 36.5906 36.9138 37.5936 37.8410 38.0991 38.8077 39.0803 40.3871 40.7122 41.4475 42.3723 45.6940 46.3637 46.7923 46.9612 46.9924 47.4527 47.6767 47.8044 47.9209 47.9607 48.0210 48.1141 48.2013 48.2598 48.3076 48.3597 48.4148 48.4442 48.5470 48.6041 48.6437 48.9151 49.1777 49.2255 49.3596 49.4342 49.5431 49.8015 50.0008 50.1929 51.1596 51.6610 51.6962 52.4906 52.9071 53.1532 53.3476 53.7764 53.9797 54.6139 56.3874 56.9942 63.1459 65.8101 66.1351 67.1397 67.5419 67.8652 68.4544 68.6467 68.9617 69.2144 70.7704 71.7556 72.6209 73.2873 73.9500 74.3613 74.6292 74.8427 75.2912 75.8165 75.9974 78.9601 79.6670 84.3369 87.3713 89.0751 89.1955 270.7610 687.6102 689.6109 690.8699 692.4491 694.3736 695.4028 695.7678 696.7355 698.7866 890.3751 891.0687 899.1528 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.684007 -0.413891 -0.410238 -0.428155 -0.763869 0.478523 0.476229 0.477164 -0.908971 0.503135 -0.880318 0.471591 0.472260 0.473832 -0.890636 0.476914 -0.943915 0.468000 0.479625 -0.908978 0.457082 0.466226 -0.905466 0.480054 0.469320 -0.919443 0.503234 0.502439 -0.911519 0.481116 0.464647 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3160 9.4139 9.4102 9.4282 8.7639 0.5215 0.5238 0.5228 8.9090 0.4969 8.8803 0.5284 0.5277 0.5262 8.8906 0.5231 8.9439 0.5320 0.5204 8.9090 0.5429 0.5338 8.9055 0.5199 0.5307 8.9194 0.4968 0.4976 8.9115 0.5189 0.5354 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6840 -0.4139 -0.4102 -0.4282 -0.7639 0.4785 0.4762 0.4772 -0.9090 0.5031 -0.8803 0.4716 0.4723 0.4738 -0.8906 0.4769 -0.9439 0.4680 0.4796 -0.9090 0.4571 0.4662 -0.9055 0.4801 0.4693 -0.9194 0.5032 0.5024 -0.9115 0.4811 0.4646 3.6913 0.9794 0.9891 0.9719 1.8946 0.7518 0.7998 0.7956 1.6561 0.7733 1.6795 0.7645 0.7616 0.7819 1.7119 0.7574 1.6248 0.8091 0.7917 1.6428 0.7841 0.8052 1.6628 0.7929 0.7678 1.6544 0.7718 0.7753 1.6422 0.7901 0.7682 3.6913 0.9794 0.9891 0.9719 1.8946 0.7518 0.7998 0.7956 1.6561 0.7733 1.6795 0.7645 0.7616 0.7819 1.7119 0.7574 1.6248 0.8091 0.7917 1.6428 0.7841 0.8052 1.6628 0.7929 0.7678 1.6544 0.7718 0.7753 1.6422 0.7901 0.7682 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9257 0.9591 0.8563 0.8548 0.7426 0.1259 0.1259 0.6245 0.1738 0.1616 0.6298 0.2356 0.7617 0.5367 0.7602 0.7208 0.7559 0.1338 0.1508 0.6396 0.6599 0.2605 0.1698 0.7630 0.6712 0.6401 0.7601 0.2275 0.5084 0.5463 0.6583 0.7692 0 1 0 2 0 3 0 4 4 5 4 18 4 29 6 8 6 28 7 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 21 14 23 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.012831892 -1010.516537384450 -0.33044 -0.67194 -1.00238 12.90226 -12.36391 0.53835 -13.72076 12.75874 -0.96201 1.48999 3.78724 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0658,-1.1918,1.5591;-.8988,-.8702,.6012;-.5549,-1.8208,2.6487;.9865,-2.1173,.9984;.7344,.0438,1.9422;1.4279,-.0948,2.5966;-1.2014,3.0823,1.4105;-.256,-2.1079,-2.3296;-1.4218,3.5982,.5911;-.6762,2.9598,-.5261;-.5738,-3.4183,-1.2672;-1.4384,-3.1932,-.9061;-1.0494,4.4751,.7366;.0357,-3.2051,-.5489;-.0118,-1.3109,-2.8599;-.0252,-1.5933,-3.7807;1.8096,1.377,-.2504;2.0757,.6181,-.8273;1.4724,.9516,.5651;2.4361,-.7839,-1.7286;2.4306,-1.4386,-1.0219;1.5992,-.955,-2.2093;-1.684,.7105,-2.2675;-1.1026,-.0475,-2.5165;-2.2103,.3837,-1.529;-.1567,2.4946,-1.2881;.6716,2.0123,-.8594;-.7709,1.778,-1.6889;-.8149,2.1841,2.7623;-.2625,1.4242,2.4855;-1.6399,1.7864,3.0599; 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 1075.0511745831 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 2.122e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0658,-1.1918,1.5591;-.8988,-.8702,.6012;-.5549,-1.8208,2.6487;.9865,-2.1173,.9984;.7344,.0438,1.9422;1.4279,-.0948,2.5966;-1.2014,3.0823,1.4105;-.256,-2.1079,-2.3296;-1.4218,3.5982,.5911;-.6762,2.9598,-.5261;-.5738,-3.4183,-1.2672;-1.4384,-3.1932,-.9061;-1.0494,4.4751,.7366;.0357,-3.2051,-.5489;-.0118,-1.3109,-2.8599;-.0252,-1.5933,-3.7807;1.8096,1.377,-.2504;2.0757,.6181,-.8273;1.4724,.9516,.5651;2.4361,-.7839,-1.7286;2.4306,-1.4386,-1.0219;1.5992,-.955,-2.2093;-1.684,.7105,-2.2675;-1.1026,-.0475,-2.5165;-2.2103,.3837,-1.529;-.1567,2.4946,-1.2881;.6716,2.0123,-.8594;-.7709,1.778,-1.6889;-.8149,2.1841,2.7623;-.2625,1.4242,2.4855;-1.6399,1.7864,3.0599; 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 2202 GEPOL Volume 1384.4833 GEPOL Surface-area 1026.8888 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.60719092 1075.05117458 -2085.65836550 -3542.86181116 1457.20344566 -0.07918409 -2014.92547435 1004.31828344 2.00626187 60.999998658240 60.999998658240 121.999997316480 -64.264202847918 -5.532305382592 -69.796508230511 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 -681.4122 -681.2974 -681.2021 -531.1706 -530.5796 -530.5706 -530.4758 -530.4422 -530.2514 -530.2449 -530.2014 -530.1607 -191.7088 -35.2722 -34.0013 -33.9079 -31.6895 -30.7862 -30.5317 -30.4524 -30.4065 -30.1667 -29.9870 -29.8624 -29.6767 -17.0713 -16.9847 -16.9568 -16.3335 -16.2375 -16.2125 -16.1860 -16.1099 -15.9567 -15.9275 -15.6616 -14.9116 -14.7655 -13.5494 -13.3322 -13.2666 -12.8420 -12.6915 -12.5553 -12.4977 -12.3975 -12.3150 -12.0349 -11.8436 -11.7206 -11.6623 -11.2208 -10.8781 -10.4938 -10.4175 -10.3709 -10.2739 -10.2115 -10.1552 -10.0380 -9.8977 2.7563 3.6364 4.1000 4.4447 4.7626 4.9247 5.2666 6.0522 6.7331 7.5029 7.6677 7.7907 7.9934 8.1173 8.6439 9.0262 9.2133 9.6670 9.7339 10.5000 10.5436 10.9578 12.9347 13.3253 13.5538 15.2886 20.6942 21.6976 22.4529 22.7411 23.0942 23.3630 23.6098 23.7120 24.1994 24.2433 24.8275 25.3850 25.4953 25.8325 25.9579 26.3992 26.5334 26.8028 27.1633 27.2973 27.6686 28.1073 28.4404 28.5887 28.7595 29.2530 29.5417 30.0336 30.2737 30.6426 31.2552 31.3718 31.4492 31.6215 32.0237 32.1749 32.2173 32.4900 33.0669 33.1002 33.1439 33.4264 33.4686 33.8314 34.1902 34.6403 34.8280 35.1664 35.5118 35.6647 36.0487 36.5930 36.9093 37.5976 37.8355 38.0940 38.7895 39.0054 40.3426 40.7111 41.4645 42.3870 45.6850 46.3735 46.8119 46.9579 46.9924 47.4511 47.6858 47.8093 47.9253 47.9615 48.0258 48.1166 48.2021 48.2600 48.3056 48.3622 48.4146 48.4453 48.5471 48.6018 48.6419 48.9085 49.1766 49.2335 49.3585 49.4294 49.5355 49.8072 49.9942 50.1829 51.1535 51.6497 51.6821 52.4741 52.9083 53.1601 53.3412 53.7769 53.9869 54.6032 56.3693 56.9798 63.1581 65.8382 66.1279 67.1509 67.5527 67.8682 68.4472 68.6417 68.9493 69.2137 70.7822 71.7725 72.6211 73.2797 73.9437 74.3865 74.6476 74.8281 75.2698 75.8375 76.0079 78.9390 79.6941 84.3506 87.3644 89.0950 89.2021 270.7789 687.6138 689.6058 690.8808 692.4504 694.3632 695.4030 695.7690 696.7481 698.7985 890.3798 891.0707 899.1349 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 O H O H H H O H O H H O H H O H H O H H O H H 0.683469 -0.413554 -0.410239 -0.427915 -0.763476 0.478498 0.476332 0.477223 -0.908895 0.503241 -0.880611 0.471590 0.472361 0.473777 -0.890739 0.476895 -0.944165 0.468237 0.479607 -0.908994 0.457226 0.466528 -0.905421 0.479859 0.469099 -0.919372 0.503118 0.502166 -0.911409 0.480858 0.464707 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 O H O H H H O H O H H O H H O H H O H H O H H 4.3165 9.4136 9.4102 9.4279 8.7635 0.5215 0.5237 0.5228 8.9089 0.4968 8.8806 0.5284 0.5276 0.5262 8.8907 0.5231 8.9442 0.5318 0.5204 8.9090 0.5428 0.5335 8.9054 0.5201 0.5309 8.9194 0.4969 0.4978 8.9114 0.5191 0.5353 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6835 -0.4136 -0.4102 -0.4279 -0.7635 0.4785 0.4763 0.4772 -0.9089 0.5032 -0.8806 0.4716 0.4724 0.4738 -0.8907 0.4769 -0.9442 0.4682 0.4796 -0.9090 0.4572 0.4665 -0.9054 0.4799 0.4691 -0.9194 0.5031 0.5022 -0.9114 0.4809 0.4647 3.6919 0.9797 0.9889 0.9722 1.8952 0.7517 0.7997 0.7955 1.6562 0.7730 1.6792 0.7644 0.7615 0.7823 1.7118 0.7574 1.6244 0.8089 0.7917 1.6429 0.7834 0.8050 1.6627 0.7931 0.7682 1.6546 0.7718 0.7757 1.6423 0.7903 0.7681 3.6919 0.9797 0.9889 0.9722 1.8952 0.7517 0.7997 0.7955 1.6562 0.7730 1.6792 0.7644 0.7615 0.7823 1.7118 0.7574 1.6244 0.8089 0.7917 1.6429 0.7834 0.8050 1.6627 0.7931 0.7682 1.6546 0.7718 0.7757 1.6423 0.7903 0.7681 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9262 0.9589 0.8569 0.8556 0.7425 0.1260 0.1257 0.6242 0.1740 0.1619 0.6295 0.2360 0.7616 0.5361 0.7603 0.7202 0.7559 0.1346 0.1501 0.6387 0.6599 0.2612 0.1704 0.7636 0.6702 0.6409 0.7602 0.2266 0.5077 0.5477 0.6587 0.7692 0 1 0 2 0 3 0 4 4 5 4 18 4 29 6 8 6 28 7 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 21 14 23 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.012821728 -1010.516541192348 -0.23946 -0.74679 -0.98625 12.95759 -12.41072 0.54687 -13.73986 12.78459 -0.95527 1.47794 3.75662 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0658,-1.1918,1.5591;-.8988,-.8702,.6012;-.5549,-1.8208,2.6487;.9865,-2.1173,.9984;.7344,.0438,1.9422;1.4279,-.0948,2.5966;-1.2014,3.0823,1.4105;-.256,-2.1079,-2.3296;-1.4218,3.5982,.5911;-.6762,2.9598,-.5261;-.5738,-3.4183,-1.2672;-1.4384,-3.1932,-.9061;-1.0494,4.4751,.7366;.0357,-3.2051,-.5489;-.0118,-1.3109,-2.8599;-.0252,-1.5933,-3.7807;1.8096,1.377,-.2504;2.0757,.6181,-.8273;1.4724,.9516,.5651;2.4361,-.7839,-1.7286;2.4306,-1.4386,-1.0219;1.5992,-.955,-2.2093;-1.684,.7105,-2.2675;-1.1026,-.0475,-2.5165;-2.2103,.3837,-1.529;-.1567,2.4946,-1.2881;.6716,2.0123,-.8594;-.7709,1.778,-1.6889;-.8149,2.1841,2.7623;-.2625,1.4242,2.4855;-1.6399,1.7864,3.0599; 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 1075.0511745831 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 2.122e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0658,-1.1918,1.5591;-.8988,-.8702,.6012;-.5549,-1.8208,2.6487;.9865,-2.1173,.9984;.7344,.0438,1.9422;1.4279,-.0948,2.5966;-1.2014,3.0823,1.4105;-.256,-2.1079,-2.3296;-1.4218,3.5982,.5911;-.6762,2.9598,-.5261;-.5738,-3.4183,-1.2672;-1.4384,-3.1932,-.9061;-1.0494,4.4751,.7366;.0357,-3.2051,-.5489;-.0118,-1.3109,-2.8599;-.0252,-1.5933,-3.7807;1.8096,1.377,-.2504;2.0757,.6181,-.8273;1.4724,.9516,.5651;2.4361,-.7839,-1.7286;2.4306,-1.4386,-1.0219;1.5992,-.955,-2.2093;-1.684,.7105,-2.2675;-1.1026,-.0475,-2.5165;-2.2103,.3837,-1.529;-.1567,2.4946,-1.2881;.6716,2.0123,-.8594;-.7709,1.778,-1.6889;-.8149,2.1841,2.7623;-.2625,1.4242,2.4855;-1.6399,1.7864,3.0599; 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 2202 GEPOL Volume 1384.4833 GEPOL Surface-area 1026.8888 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1010.60717834 1075.05117458 -2085.65835292 -3542.86103947 1457.20268655 -0.07918368 -2014.92468587 1004.31750753 2.00626263 60.999998659562 60.999998659562 121.999997319123 -64.264180098666 -5.532304520141 -69.796484618807 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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